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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 25 13:30:49 2020
Host name : nazare054.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.35000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.292993 0.000000 1.000000 0.000000
IC 14.292993 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35358.51 MHz ( 1.179433 cm-1)
@ Nuclear repulsion energy : 18.148148148148 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 1.78 seconds
Total CPU time used in HERMIT: 2.02 seconds
Total wall time used in HERMIT: 1.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.673981 -1.238035 -0.527111
Huckel EHT eigenvalues for symmetry : 2
-0.597090
Huckel EHT eigenvalues for symmetry : 3
-0.597090
Huckel EHT eigenvalues for symmetry : 5
-15.675137 -0.850721 -0.312615
Huckel EHT eigenvalues for symmetry : 6
-0.420310
Huckel EHT eigenvalues for symmetry : 7
-0.420310
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 13:30:50 2020
Host name : nazare054.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.18 seconds
WALL time used in FORMSUP is 0.18 seconds
@ 1 -108.604312620 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013262
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.762857210 3.51D-01 -1.59D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009854
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.768852872 7.90D-02 -6.00D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011625
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.769426464 1.66D-02 -5.74D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011009
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.769455485 3.46D-03 -2.90D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011139
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.769456895 4.92D-04 -1.41D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011106
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.769456919 4.65D-05 -2.42D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011109
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.769456919 7.63D-06 -2.35D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011109
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.769456919 8.92D-07 -7.13D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.769456918929 8.92D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.77492569 -1.26711818 -0.59299068 0.26882974 0.40697617
0.77316056 1.12744913 1.25905411 1.61037875 2.45009554
2.86733651 2.93065616 2.96550423 3.22776058 4.10466038
6.45607556 6.65868223 7.08343149 7.10109470 8.77926066
8.81457107 8.87348455 9.36291730
2 B3u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260
2.51943722 3.14156314 3.35300590 6.86118227 6.86890121
8.62771445 8.70772563 9.06547779 9.46709530 10.83810212
25.85898362
3 B2u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260
2.51943722 3.14156314 3.35300590 6.86118227 6.86890121
8.62771445 8.70772563 9.06547779 9.46709530 10.83810212
25.85898362
4 B1g 0.77316056 2.45009554 2.93065616 6.65868223 7.08343149
8.77926066 8.87348455 10.52702269
5 B1u -15.77399507 -0.87517925 0.25468064 0.44889789 0.58836122
1.06056422 1.22237512 1.42543405 2.79655881 2.86206326
3.05604988 3.12355537 3.31729280 4.69703933 5.21786589
6.85774316 7.16281580 7.72666179 8.13682465 8.92101168
9.12592108 9.34366954
6 B2g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626
3.13923182 3.32830756 4.19063226 7.44614470 8.44417641
8.61468989 8.82615067 9.23649154 10.59947184 14.29331683
26.09788917
7 B3g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626
3.13923182 3.32830756 4.19063226 7.44614470 8.44417641
8.61468989 8.82615067 9.23649154 10.59947184 14.29331683
26.09788917
8 Au 1.06056422 3.05604988 3.31729280 7.16281580 8.13682465
9.12592108 9.34366954 11.18479882
E(LUMO) : 0.02290844 au (symmetry 6)
- E(HOMO) : -0.50608025 au (symmetry 3)
------------------------------------------
gap : 0.52898868 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.459 0.320
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.769456918929
@ Nuclear repulsion: 18.148148148148
@ Electronic energy: -126.917605067077
@ Final gradient norm: 0.000000892471
Date and time (Linux) : Sat Jan 25 13:30:50 2020
Host name : nazare054.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0074 0.0035 0.0906 -0.0096 -0.0000 0.2187
2 N :s 0.0056 0.6371 0.2245 0.0892 -0.0261 -0.0000 1.2916
3 N :s 0.0013 0.0070 -0.0148 -0.7872 0.1439 0.0000 -1.9425
4 N :s -0.0057 -0.0249 0.0214 -0.2333 0.0995 -0.0000 1.5203
5 N :s -0.0028 -0.0775 0.1500 3.2154 -0.3114 -0.0000 3.7720
6 N :pz -0.0096 -0.1884 0.6751 -0.1186 -0.2075 -0.0000 0.0274
7 N :pz 0.0053 0.0006 -0.0097 0.1137 0.8314 -0.0000 -0.3743
8 N :pz 0.0054 0.0225 -0.0212 -0.5410 -3.6069 0.0000 1.5442
9 N :pz 0.0023 0.0325 -0.0426 0.1612 1.6294 -0.0000 -0.6385
10 N :dxx -0.0006 0.0010 0.0011 -0.0303 0.0041 0.0796 -0.0801
11 N :dyy -0.0006 0.0010 0.0011 -0.0303 0.0041 -0.0796 -0.0801
12 N :dzz -0.0009 0.0035 -0.0020 -0.0297 0.0029 0.0000 -0.0387
13 N :dxx 0.0015 -0.0057 0.0010 -0.0505 -0.0069 -0.3553 -0.0894
14 N :dyy 0.0015 -0.0057 0.0010 -0.0505 -0.0069 0.3553 -0.0894
15 N :dzz 0.0029 0.0050 -0.0134 -0.0679 0.0615 -0.0000 -0.2623
16 N :dxx 0.0004 -0.0008 -0.0079 -0.5842 0.1370 0.3504 -1.3518
17 N :dyy 0.0004 -0.0008 -0.0079 -0.5842 0.1370 -0.3504 -1.3518
18 N :dzz 0.0004 0.0103 -0.0209 -0.5936 0.0846 0.0000 -0.9749
19 N :fxxz -0.0003 -0.0001 0.0001 0.0039 0.0229 -0.0010 -0.0078
20 N :fyyz -0.0003 -0.0001 0.0001 0.0039 0.0229 0.0010 -0.0078
21 N :fzzz -0.0002 -0.0009 0.0009 0.0037 0.0181 -0.0000 -0.0059
22 N :fxxz -0.0002 0.0003 -0.0017 0.0509 0.3885 -0.0011 -0.1697
23 N :fyyz -0.0002 0.0003 -0.0017 0.0509 0.3885 0.0011 -0.1697
24 N :fzzz -0.0003 -0.0029 0.0012 0.0592 0.3902 -0.0000 -0.1697
25 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 0.0337 -0.0255
26 N :g500 -0.0003 0.0009 -0.0001 -0.0181 0.0038 0.0000 -0.0510
27 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 0.0334 -0.0404
28 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 -0.0337 -0.0255
29 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 -0.0334 -0.0404
30 N :g500 -0.0003 0.0007 -0.0002 -0.0082 -0.0006 0.0000 -0.0105
Orbital 8 9 10 11 12 13
1 N :s -0.0901 -0.0439 -0.0000 0.0938 0.0000 0.4044
2 N :s -0.5823 -0.2560 -0.0000 0.4438 0.0000 0.8824
3 N :s 0.7031 0.5896 0.0000 -1.0003 -0.0000 -5.1812
4 N :s -1.3855 -1.9636 -0.0000 0.8743 0.0000 8.4033
5 N :s -0.6016 0.1717 -0.0000 1.2292 0.0000 2.8262
6 N :pz -0.4143 0.5074 -0.0000 -0.4244 0.0000 0.0193
7 N :pz -1.4839 2.2587 -0.0000 -0.3169 0.0000 -0.0582
8 N :pz 6.5126 -8.5442 0.0000 1.8993 -0.0000 -0.0435
9 N :pz -1.3125 0.3629 -0.0000 -0.4851 0.0000 0.0533
10 N :dxx -0.0003 -0.0182 0.0504 -0.0781 -0.1830 -0.1562
11 N :dyy -0.0003 -0.0182 -0.0504 -0.0781 0.1830 -0.1562
12 N :dzz 0.0729 0.0744 0.0000 0.0486 -0.0000 -0.1707
13 N :dxx 0.1560 0.1961 -0.3167 0.3681 1.2687 -0.4426
14 N :dyy 0.1560 0.1961 0.3167 0.3681 -1.2687 -0.4426
15 N :dzz -0.1651 -0.2028 -0.0000 -0.9423 0.0000 -0.3115
16 N :dxx 0.0833 -0.0738 0.1192 -0.6648 -0.2707 -1.3228
17 N :dyy 0.0833 -0.0738 -0.1192 -0.6648 0.2707 -1.3228
18 N :dzz 0.8503 0.7606 0.0000 0.1023 -0.0000 -1.5536
19 N :fxxz -0.0405 0.0508 -0.0310 -0.0129 -0.0080 0.0056
20 N :fyyz -0.0405 0.0508 0.0310 -0.0129 0.0080 0.0056
21 N :fzzz -0.0309 0.0476 -0.0000 0.0026 0.0000 0.0051
22 N :fxxz -0.6817 1.0102 0.3175 -0.2096 0.0729 -0.0333
23 N :fyyz -0.6817 1.0102 -0.3175 -0.2096 -0.0729 -0.0333
24 N :fzzz -0.7124 1.0258 -0.0000 -0.1733 0.0000 0.0415
25 N :g500 -0.0008 -0.0070 0.0234 -0.0314 -0.0884 -0.0500
26 N :g500 -0.0015 -0.0139 0.0000 -0.0628 -0.0000 -0.1000
27 N :g500 0.0156 0.0210 0.0236 -0.0193 -0.0824 -0.1055
28 N :g500 -0.0008 -0.0070 -0.0234 -0.0314 0.0884 -0.0500
29 N :g500 0.0156 0.0210 -0.0236 -0.0193 0.0824 -0.1055
30 N :g500 0.0246 0.0249 0.0000 0.0272 -0.0000 -0.0568
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203
2 N :px -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829
3 N :px -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379
4 N :px 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132
5 N :dxz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513
6 N :dxz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188
7 N :dxz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359
8 N :fxxx 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768
9 N :fxyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768
10 N :fxzz 0.0012 0.0195 0.0087 -0.0528 0.0079 -0.0000 0.0802
11 N :fxxx 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328
12 N :fxyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328
13 N :fxzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627
14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271
15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271
16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218
Orbital 8 9 10 11
1 N :px -0.0044 0.0000 -0.4158 -4.0947
2 N :px 0.2410 -0.0000 -0.0641 0.5815
3 N :px -0.8494 -0.0000 1.2243 5.2608
4 N :px 0.0143 -0.0000 0.0215 0.8289
5 N :dxz 0.2174 0.0000 -0.2725 0.2584
6 N :dxz -1.6334 -0.0000 1.6125 -1.0082
7 N :dxz 0.5060 0.0000 -0.1821 0.0826
8 N :fxxx -0.0009 -0.0032 -0.0407 0.1581
9 N :fxyy -0.0009 0.0095 -0.0407 0.1581
10 N :fxzz 0.0395 -0.0000 0.1494 0.0279
11 N :fxxx 0.2426 -0.0080 -0.1298 -0.5284
12 N :fxyy 0.2426 0.0240 -0.1298 -0.5284
13 N :fxzz -0.2340 0.0000 -0.2053 -0.4584
14 N :g500 0.1059 -0.1408 -0.0194 0.1018
15 N :g500 0.1059 0.4224 -0.0194 0.1018
16 N :g500 0.0795 0.0000 -0.3468 0.1040
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203
2 N :py -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829
3 N :py -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379
4 N :py 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132
5 N :dyz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513
6 N :dyz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188
7 N :dyz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359
8 N :fxxy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768
9 N :fyyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768
10 N :fyzz 0.0012 0.0195 0.0087 -0.0528 0.0079 0.0000 0.0802
11 N :fxxy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328
12 N :fyyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328
13 N :fyzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627
14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271
15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271
16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218
Orbital 8 9 10 11
1 N :py -0.0044 0.0000 -0.4158 -4.0947
2 N :py 0.2410 -0.0000 -0.0641 0.5815
3 N :py -0.8494 -0.0000 1.2243 5.2608
4 N :py 0.0143 -0.0000 0.0215 0.8289
5 N :dyz 0.2174 0.0000 -0.2725 0.2584
6 N :dyz -1.6334 -0.0000 1.6125 -1.0082
7 N :dyz 0.5060 0.0000 -0.1821 0.0826
8 N :fxxy -0.0009 0.0095 -0.0407 0.1581
9 N :fyyy -0.0009 -0.0032 -0.0407 0.1581
10 N :fyzz 0.0395 -0.0000 0.1494 0.0279
11 N :fxxy 0.2426 0.0240 -0.1298 -0.5284
12 N :fyyy 0.2426 -0.0080 -0.1298 -0.5284
13 N :fyzz -0.2340 0.0000 -0.2053 -0.4584
14 N :g500 0.1059 0.4224 -0.0194 0.1018
15 N :g500 0.1059 -0.1408 -0.0194 0.1018
16 N :g500 0.0795 0.0000 -0.3468 0.1040
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1592 0.1009 -0.3659 -0.1642 0.0000 1.0024 2.2503
2 N :dxy -0.7107 -0.6333 2.5373 0.5778 -0.0000 -3.6772 -8.3332
3 N :dxy 0.7009 0.2385 -0.5414 -0.0280 0.0000 0.3138 0.6333
4 N :fxyz -0.0020 -0.0620 -0.0161 -0.0533 -0.0000 -0.7552 0.3410
5 N :fxyz -0.0022 0.6350 0.1458 0.1011 0.0000 0.3016 -0.1577
6 N :g500 0.0673 0.0469 -0.1767 -0.1365 0.2036 0.3701 0.8306
7 N :g500 0.0673 0.0469 -0.1767 -0.1365 -0.2036 0.3701 0.8306
8 N :g500 0.0668 0.0471 -0.1647 0.3661 0.0000 0.3750 0.8914
Orbital 8
1 N :dxy -2.3097
2 N :dxy 13.9894
3 N :dxy -0.7424
5 N :fxyz 0.0190
6 N :g500 -1.5494
7 N :g500 -1.5494
8 N :g500 -1.5672
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0026 0.0335 -0.0729 0.0634 -0.0000 -0.1642
2 N :s 0.0052 0.6890 -0.2014 -0.4210 -0.0376 -0.0000 -0.8876
3 N :s 0.0014 0.0117 -0.0936 0.5587 -1.1214 0.0000 0.8590
4 N :s -0.0044 0.0149 -0.3682 0.9369 -1.2405 0.0000 1.1198
5 N :s -0.0032 -0.0072 -2.1221 -4.4473 14.4600 -0.0000 -0.3675
6 N :pz -0.0093 0.2333 0.2750 0.6798 0.3661 -0.0000 -0.6907
7 N :pz 0.0062 -0.0028 0.0924 -0.0208 -0.1906 -0.0000 -0.0591
8 N :pz 0.0011 -0.0227 -0.1414 -0.0173 0.3817 0.0000 -0.9162
9 N :pz 0.0022 -0.0202 2.2026 0.2755 -5.2695 0.0000 -1.4507
10 N :dxx -0.0006 0.0023 -0.0085 0.0187 -0.0334 0.0809 0.0351
11 N :dyy -0.0006 0.0023 -0.0085 0.0187 -0.0334 -0.0809 0.0351
12 N :dzz -0.0009 0.0017 -0.0215 0.0329 -0.0055 0.0000 0.0900
13 N :dxx 0.0014 -0.0014 -0.0261 0.0442 -0.0509 -0.3620 0.1158
14 N :dyy 0.0014 -0.0014 -0.0261 0.0442 -0.0509 0.3620 0.1158
15 N :dzz 0.0033 -0.0070 0.0713 0.0084 -0.1808 -0.0000 -0.1706
16 N :dxx 0.0005 0.0047 -0.0473 0.5022 -1.1559 0.4770 0.5959
17 N :dyy 0.0005 0.0047 -0.0473 0.5022 -1.1559 -0.4770 0.5959
18 N :dzz 0.0011 0.0017 -0.4248 0.8067 -0.4272 0.0000 2.0349
22 N :fxxz 0.0002 0.0011 0.0445 -0.0174 -0.0651 0.0011 -0.0440
23 N :fyyz 0.0002 0.0011 0.0445 -0.0174 -0.0651 -0.0011 -0.0440
24 N :fzzz 0.0000 0.0012 0.0950 -0.0497 -0.1658 -0.0000 -0.2031
25 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 0.0329 0.0059
26 N :g500 -0.0003 0.0009 -0.0006 0.0105 -0.0265 0.0000 0.0118
27 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 0.0338 0.0361
28 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 -0.0329 0.0059
29 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 -0.0338 0.0361
30 N :g500 -0.0003 0.0006 -0.0119 0.0124 0.0063 0.0000 0.0445
Orbital 8 9 10 11 12
1 N :s -0.1745 0.0572 -0.0286 0.0000 0.3978
2 N :s -1.1029 0.2756 -0.1074 0.0000 0.9178
3 N :s 2.6041 -0.0761 -2.3236 0.0000 -6.2034
4 N :s -1.6989 -3.8642 4.3497 -0.0000 8.8528
5 N :s -14.9724 -1.6484 7.7048 0.0000 9.4114
6 N :pz 0.2830 -0.4498 0.4525 0.0000 -0.1782
7 N :pz 0.0644 -4.5217 -1.3590 -0.0000 0.3511
8 N :pz 0.9442 20.2483 3.2547 0.0000 -2.4252
9 N :pz 4.4111 1.2022 -3.0768 -0.0000 -1.7973
10 N :dxx 0.0743 0.0001 -0.0232 -0.1526 -0.1690
11 N :dyy 0.0743 0.0001 -0.0232 0.1526 -0.1690
12 N :dzz 0.0117 -0.0931 0.0716 -0.0000 -0.1607
13 N :dxx 0.1365 -0.1155 -0.0066 1.1497 -0.4250
14 N :dyy 0.1365 -0.1155 -0.0066 -1.1497 -0.4250
15 N :dzz 0.4046 0.5253 -0.7910 0.0000 -0.5690
16 N :dxx 2.1178 -0.3121 -1.1904 -0.3552 -2.1904
17 N :dyy 2.1178 -0.3121 -1.1904 0.3552 -2.1904
18 N :dzz 0.3715 -2.9039 0.6401 -0.0000 -1.3798
19 N :fxxz 0.0036 -0.0973 -0.0514 0.0020 0.0175
20 N :fyyz 0.0036 -0.0973 -0.0514 -0.0020 0.0175
21 N :fzzz -0.0065 -0.0856 -0.0199 -0.0000 0.0176
22 N :fxxz -0.0045 -1.6155 -0.5504 -0.0314 0.2579
23 N :fyyz -0.0045 -1.6155 -0.5504 0.0314 0.2579
24 N :fzzz 0.1763 -1.7351 -1.1951 0.0000 0.1561
25 N :g500 0.0295 0.0054 -0.0262 -0.0712 -0.0593
26 N :g500 0.0591 0.0108 -0.0524 -0.0000 -0.1187
27 N :g500 0.0331 -0.0205 0.0062 -0.0775 -0.1141
28 N :g500 0.0295 0.0054 -0.0262 0.0712 -0.0593
29 N :g500 0.0331 -0.0205 0.0062 0.0775 -0.1141
30 N :g500 -0.0110 -0.0603 0.0702 -0.0000 -0.0453
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910
2 N :px 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310
3 N :px -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475
4 N :px 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131
5 N :dxz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965
6 N :dxz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634
7 N :dxz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457
8 N :fxxx 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705
9 N :fxyy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705
10 N :fxzz 0.0014 0.0224 0.0137 -0.0688 -0.0000 -0.0204 -0.1069
11 N :fxxx 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744
12 N :fxyy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744
13 N :fxzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288
14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367
15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367
16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580
Orbital 8 9 10
1 N :px 0.1608 0.0000 -0.2115
2 N :px 0.6204 -0.0000 0.1665
3 N :px -2.7356 0.0000 -0.3087
4 N :px -0.2435 -0.0000 -0.3045
5 N :dxz 0.0492 0.0000 0.9380
6 N :dxz 0.2868 -0.0000 -2.5750
7 N :dxz 1.3237 -0.0000 1.0275
8 N :fxxx -0.0068 0.0128 0.0019
9 N :fxyy -0.0068 -0.0383 0.0019
10 N :fxzz 0.0711 0.0000 0.0174
11 N :fxxx 0.3650 0.0046 0.0479
12 N :fxyy 0.3650 -0.0138 0.0479
13 N :fxzz -0.7279 -0.0000 -0.3906
14 N :g500 0.0281 -0.1477 0.0886
15 N :g500 0.0281 0.4432 0.0886
16 N :g500 0.0148 0.0000 0.4818
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910
2 N :py 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310
3 N :py -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475
4 N :py 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131
5 N :dyz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965
6 N :dyz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634
7 N :dyz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457
8 N :fxxy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705
9 N :fyyy 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705
10 N :fyzz 0.0014 0.0224 0.0137 -0.0688 0.0000 -0.0204 -0.1069
11 N :fxxy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744
12 N :fyyy 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744
13 N :fyzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288
14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367
15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367
16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580
Orbital 8 9 10
1 N :py 0.1608 -0.0000 -0.2115
2 N :py 0.6204 -0.0000 0.1665
3 N :py -2.7356 0.0000 -0.3087
4 N :py -0.2435 -0.0000 -0.3045
5 N :dyz 0.0492 0.0000 0.9380
6 N :dyz 0.2868 -0.0000 -2.5750
7 N :dyz 1.3237 0.0000 1.0275
8 N :fxxy -0.0068 -0.0383 0.0019
9 N :fyyy -0.0068 0.0128 0.0019
10 N :fyzz 0.0711 0.0000 0.0174
11 N :fxxy 0.3650 -0.0138 0.0479
12 N :fyyy 0.3650 0.0046 0.0479
13 N :fyzz -0.7279 -0.0000 -0.3906
14 N :g500 0.0281 0.4432 0.0886
15 N :g500 0.0281 -0.1477 0.0886
16 N :g500 0.0148 0.0000 0.4818
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1619 0.3051 -0.0430 0.0000 0.5711 0.4532 1.6711
2 N :dxy -0.7239 -2.2994 0.2984 -0.0000 -2.1681 -1.4307 -4.7190
3 N :dxy 0.9540 0.7105 -0.4143 0.0000 0.2792 0.3385 0.5226
4 N :fxyz 0.0013 -0.0040 -0.0827 -0.0000 -0.2535 0.8160 -0.1389
5 N :fxyz 0.0022 0.0629 0.9647 0.0000 -0.0880 -0.6090 0.1729
6 N :g500 0.0657 0.1424 -0.0197 0.2047 0.1439 0.1048 0.4557
7 N :g500 0.0657 0.1424 -0.0197 -0.2047 0.1439 0.1048 0.4557
8 N :g500 0.0676 0.1550 -0.0053 0.0000 0.6874 0.3154 0.2651
Orbital 8
1 N :dxy -3.1658
2 N :dxy 17.1995
3 N :dxy -1.1740
5 N :fxyz -0.0430
6 N :g500 -1.8731
7 N :g500 -1.8731
8 N :g500 -1.7937
Total CPU time used in SIRIUS : 0.47 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Sat Jan 25 13:30:50 2020
Host name : nazare054.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.3640938038497268
Iter. 1: Coupled cluster CC2 energy : -109.3624389916358126
Iter. 2: Coupled cluster CC2 energy : -109.3854593866655165
Iter. 3: Coupled cluster CC2 energy : -109.3919610142065011
Iter. 4: Coupled cluster CC2 energy : -109.3919398281691286
Iter. 5: Coupled cluster CC2 energy : -109.3919581052199135
Iter. 6: Coupled cluster CC2 energy : -109.3919722553103639
Iter. 7: Coupled cluster CC2 energy : -109.3919762644982683
Iter. 8: Coupled cluster CC2 energy : -109.3919770859616278
Iter. 9: Coupled cluster CC2 energy : -109.3919766170092061
Iter. 10: Coupled cluster CC2 energy : -109.3919766604623618
Iter. 11: Coupled cluster CC2 energy : -109.3919765920677776
Iter. 12: Coupled cluster CC2 energy : -109.3919765888978759
CC2 energy converged to within 0.10D-07 is -109.391976588898
Final 2-norm of the CC vector function: 8.32815124D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7694569189
Total MP2 energy: -109.3640938038
Total CC2 energy: -109.3919765889
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5458488516 14.8533028210
2 0.6490238138 17.6608363596
3 0.6562544441 17.8575918168
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.846127737314617
@@ 1 2 -108.742952775064339
@@ 1 3 -108.735722144839471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9325 %
Double Excitation Contribution : 7.0675 %
||T1||/||T2|| : 3.6262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.947539 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | 0.062958 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.116712 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.116712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192803
Printed all double excitations greater than 0.053169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1936 %
Double Excitation Contribution : 5.8064 %
||T1||/||T2|| : 4.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.680869 |
| 3 3 | 1 1 | 97 | | 0.680869 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.087244 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.082707 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.087244 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.082707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194107
Printed all double excitations greater than 0.048193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5503 %
Double Excitation Contribution : 7.4497 %
||T1||/||T2|| : 3.5247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.592605 |
| 2 2 | 1 1 | 82 | | 0.512462 |
| 3 3 | 1 1 | 97 | | 0.512462 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.067847 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.062369 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.113449 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.066736 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.067847 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.062369 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.066736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054588
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5222479720 14.2110902185
2 0.6248531827 17.0031200282
3 0.6456247056 17.5683419200
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.869728616914188
@@ 1 2 -108.767123406236223
@@ 1 3 -108.746351883279914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5046 %
Double Excitation Contribution (+/-): 0.9188 % / 1.5766 %
||T1||/||T2|| : 6.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965159 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.043702 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.043702 |
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.037264 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057019 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9867 %
Double Excitation Contribution (+/-): 1.0820 % / 0.9314 %
||T1||/||T2|| : 6.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.581918 |
| 3 3 | 1 1 | 97 | | 0.581918 |
| 5 5 | 1 2 | 140 | | 0.462280 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.033519 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.033616 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.033519 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.033616 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.051390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1444 %
Double Excitation Contribution (+/-): 0.3158 % / 1.5398 %
||T1||/||T2|| : 7.2725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.694677 |
| 3 3 | 1 1 | 97 | | -0.694677 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.031101 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.073718 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | -0.034868 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | -0.034868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027244
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4603538784 12.5268662589
2 0.5751273215 15.6500105151
3 0.6270644251 17.0632909944
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.931622710453581
@@ 2 2 -108.816849267394474
@@ 2 3 -108.764912163847384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6999 %
Double Excitation Contribution : 15.3001 %
||T1||/||T2|| : 2.3528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.895672 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.094959 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.118592 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.220197 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.179572 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.087553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.184065
Printed all double excitations greater than 0.078231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0802 %
Double Excitation Contribution : 3.9198 %
||T1||/||T2|| : 4.9509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.972014 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070138 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050436 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.047956 |
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.042797 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.047669 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | 0.045103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196041
Printed all double excitations greater than 0.039597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2398 %
Double Excitation Contribution : 6.7602 %
||T1||/||T2|| : 3.7138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.936397 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.061412 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.070240 |
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.065608 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.104583 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.102804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193122
Printed all double excitations greater than 0.052001
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3874565894 10.5432301201
2 0.5569698029 15.1559193008
3 0.6205612855 16.8863315655
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.004519999451688
@@ 2 2 -108.835006785969156
@@ 2 3 -108.771415303399692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7683 %
Double Excitation Contribution (+/-): 0.8231 % / 2.4086 %
||T1||/||T2|| : 5.4721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.966734 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.043663 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062196 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.061227 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.079986 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.043773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7944 %
Double Excitation Contribution (+/-): 0.3822 % / 0.8235 %
||T1||/||T2|| : 9.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.963912 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2494 %
Double Excitation Contribution (+/-): 0.8612 % / 1.8894 %
||T1||/||T2|| : 5.9460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.954503 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.038982 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.041063 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.038502 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.036257 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.051845 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.053024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033170
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4603538784 12.5268662589
2 0.5751273215 15.6500105151
3 0.6270644251 17.0632909944
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.931622710453581
@@ 3 2 -108.816849267394474
@@ 3 3 -108.764912163847484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6999 %
Double Excitation Contribution : 15.3001 %
||T1||/||T2|| : 2.3528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.895672 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.094959 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.179572 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.087553 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.220197 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.118592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.184065
Printed all double excitations greater than 0.078231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0802 %
Double Excitation Contribution : 3.9198 %
||T1||/||T2|| : 4.9509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.972014 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050436 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070138 |
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.042797 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.047956 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | 0.045103 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.047669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196041
Printed all double excitations greater than 0.039597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2398 %
Double Excitation Contribution : 6.7602 %
||T1||/||T2|| : 3.7138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.936397 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.070240 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.061412 |
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.065608 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.102804 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.104583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193122
Printed all double excitations greater than 0.052001
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3874565894 10.5432301201
2 0.5569698029 15.1559193008
3 0.6205612855 16.8863315655
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.004519999451688
@@ 3 2 -108.835006785969156
@@ 3 3 -108.771415303399792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7683 %
Double Excitation Contribution (+/-): 0.8231 % / 2.4086 %
||T1||/||T2|| : 5.4721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.966734 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.043663 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.079986 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.043773 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.062196 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.061227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7944 %
Double Excitation Contribution (+/-): 0.3822 % / 0.8235 %
||T1||/||T2|| : 9.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.963912 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2494 %
Double Excitation Contribution (+/-): 0.8612 % / 1.8894 %
||T1||/||T2|| : 5.9460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.954503 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.038982 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.041063 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.036257 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.038502 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.053024 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.051845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033170
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6490231441 17.6608181364
2 0.6553309603 17.8324625463
3 0.9629591738 26.2034520575
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.742953444756324
@@ 4 2 -108.736645628566748
@@ 4 3 -108.429017415071215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4312 %
Double Excitation Contribution : 7.5688 %
||T1||/||T2|| : 3.4946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.674467 |
| 3 2 | 1 1 | 25 | | 0.674473 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.093536 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.059488 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.079343 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.093534 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.079341 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.059485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192282
Printed all double excitations greater than 0.055023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1541 %
Double Excitation Contribution : 6.8459 %
||T1||/||T2|| : 3.6888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.677234 |
| 3 2 | 1 1 | 25 | | 0.677235 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.080620 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.054646 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.080620 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.080619 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.080619 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.054646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193033
Printed all double excitations greater than 0.052329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7195 %
Double Excitation Contribution : 7.2805 %
||T1||/||T2|| : 3.5687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | -0.959102 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.094161 |
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | 0.068594 |
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | 0.068594 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | -0.104336 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | -0.104335 |
| 4 1 5 5 | 2 9 2 2 | 66 152 | 48168 | -0.068950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.192582
Printed all double excitations greater than 0.053965
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6456271663 17.5684088792
2 0.6551821529 17.8284132903
3 0.9616494420 26.1678124414
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.746349422574156
@@ 4 2 -108.736794435988102
@@ 4 3 -108.430327146904418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1450 %
Double Excitation Contribution (+/-): 0.3158 % / 1.5392 %
||T1||/||T2|| : 7.2737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.694694 |
| 3 2 | 1 1 | 25 | | 0.694662 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.040439 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.027740 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.033241 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.040440 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.033242 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.027746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8390 %
Double Excitation Contribution (+/-): 0.3289 % / 1.8322 %
||T1||/||T2|| : 6.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.694071 |
| 3 2 | 1 1 | 25 | | -0.694065 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.048687 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.030847 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.033942 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.048683 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.033942 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.030851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5340 %
Double Excitation Contribution (+/-): 0.7354 % / 1.7305 %
||T1||/||T2|| : 6.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.978674 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.040549 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.040549 |
| 8 5 1 1 | 5 12 2 2 | 13 40 | (-) 40051 | 0.033334 |
| 4 5 5 1 | 5 11 2 2 | 69 39 | (-) 40035 | 0.033334 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.052150 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.052150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197519
Printed all double excitations greater than 0.031407
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746911498 7.4747264170
2 0.3996930144 10.8762001800
3 0.5405406385 14.7088589947
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.117285439070329
@@ 5 2 -108.992283574531115
@@ 5 3 -108.851435950419329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1465 %
Double Excitation Contribution : 2.8535 %
||T1||/||T2|| : 5.8348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.689881 |
| 7 3 | 1 1 | 101 | | 0.689881 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.040315 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.040315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4521 %
Double Excitation Contribution : 3.5479 %
||T1||/||T2|| : 5.2140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.386960 |
| 5 1 | 2 3 | 58 | | -0.364866 |
| 6 2 | 1 1 | 85 | | 0.568011 |
| 7 3 | 1 1 | 101 | | 0.568011 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.043339 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.043339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5219 %
Double Excitation Contribution : 6.4781 %
||T1||/||T2|| : 3.7995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.893509 |
| 6 2 | 1 1 | 85 | | 0.217046 |
| 7 3 | 1 1 | 101 | | 0.217046 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.052175 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.079894 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105325 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.193413
Printed all double excitations greater than 0.050904
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1650739616 4.4918909928
2 0.2085362368 5.6745596615
3 0.4566359060 12.4256950828
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.226902627276033
@@ 5 2 -109.183440352088780
@@ 5 3 -108.935340682877595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3668 %
Double Excitation Contribution (+/-): 0.2166 % / 0.4166 %
||T1||/||T2|| : 12.5272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.689708 |
| 7 3 | 1 1 | 101 | | 0.689708 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003348 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006558 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006263 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005672 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.003193 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003193 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006558 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006263 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005672 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003348 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006469 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008134 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.011427 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006473 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007414 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003359 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.013511 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003359 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003642 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003301 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003464 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.009648 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.011427 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011093 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.006473 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007877 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007414 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.004567 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.013511 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.006469 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008134 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007557 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005761 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003212 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003434 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003434 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003597 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008661 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003544 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003482 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005444 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008661 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005444 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003715 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003571 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004982 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003715 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007277 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.005387 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.007127 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004152 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005073 |
| 5 1 2 2 | 2 4 1 1 | 50 49 | (+) 33912 | 0.003454 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003465 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005026 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008683 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006289 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006762 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003562 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003992 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.004019 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008683 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006289 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003597 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008661 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005444 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008661 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003544 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003482 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005444 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003571 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004982 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003715 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003715 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008683 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006289 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004152 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.005387 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.007127 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005073 |
| 7 1 1 3 | 2 4 3 1 | 34 57 | (+) 47576 | 0.003454 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006762 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003562 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003992 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.004019 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006289 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007277 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003465 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005026 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008683 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009648 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011093 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007877 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.004567 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007557 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005761 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003642 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003212 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003301 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3269 %
Double Excitation Contribution (+/-): 0.1648 % / 0.5083 %
||T1||/||T2|| : 12.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.693156 |
| 7 3 | 1 1 | 101 | | -0.693156 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006634 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006550 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005737 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.003471 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.003471 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006634 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.006550 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005737 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006754 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008249 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.010759 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013039 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.008692 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.005330 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003334 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008995 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006706 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003336 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004248 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003789 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003857 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004243 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.013911 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003334 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003336 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004248 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003857 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004243 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010856 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.010759 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007707 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013039 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007545 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008692 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.005330 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.013911 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.006754 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008249 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008995 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006706 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003789 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003611 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008561 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003724 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003591 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005422 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003703 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004898 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003288 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008137 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.005364 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.007442 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004371 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005044 |
| 5 1 2 2 | 2 4 1 1 | 50 49 | (+) 33912 | 0.003514 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003844 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003922 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005550 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008373 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006170 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003319 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003611 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008561 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003724 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003591 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005422 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003703 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004898 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003288 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003319 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004371 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.005364 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.007442 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005044 |
| 7 1 1 3 | 2 4 3 1 | 34 57 | (+) 47576 | -0.003514 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003844 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006170 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008137 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003922 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.005550 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008373 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004720 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004132 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.004080 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004561 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004219 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004720 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004132 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.010856 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007707 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007545 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.004080 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004561 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3243 %
Double Excitation Contribution (+/-): 0.5639 % / 1.1118 %
||T1||/||T2|| : 7.6601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.835698 |
| 5 1 | 2 3 | 58 | | 0.479654 |
| 5 1 | 3 3 | 59 | | 0.213936 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043773 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043773 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.034592 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.034592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025890
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417358556 6.5779672452
2 0.5295388760 14.4094858077
3 0.6763532626 18.4045084895
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.150240733255671
@@ 6 2 -108.862437712943361
@@ 6 3 -108.715623326326579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0645 %
Double Excitation Contribution : 5.9355 %
||T1||/||T2|| : 3.9809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.957059 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.073905 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.103842 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.125431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0772 %
Double Excitation Contribution : 2.9228 %
||T1||/||T2|| : 5.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.869128 |
| 5 2 | 2 1 | 50 | | 0.406178 |
| 5 2 | 3 1 | 51 | | 0.203788 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.030056 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | 3234 | -0.009906 |
| 5 2 1 1 | 10 5 3 2 | 66 20 | 3296 | 0.007405 |
| 5 2 1 1 | 28 8 1 3 | 28 38 | 6318 | -0.011971 |
| 5 2 1 1 | 1 8 2 3 | 29 38 | 6319 | -0.016539 |
| 5 2 1 1 | 4 8 2 3 | 32 38 | 6322 | -0.010193 |
| 5 2 1 1 | 5 8 2 3 | 33 38 | 6323 | -0.009814 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.016073 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.008721 |
| 6 2 2 1 | 8 4 1 2 | 92 19 | 3152 | -0.007489 |
| 6 2 2 1 | 7 5 1 2 | 91 20 | 3321 | 0.007405 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | 3168 | -0.013103 |
| 7 2 3 1 | 10 4 1 2 | 110 19 | 3170 | 0.009704 |
| 7 2 3 1 | 15 5 1 2 | 115 20 | 3345 | 0.012275 |
| 1 2 5 1 | 7 4 1 2 | 123 19 | 3183 | -0.009525 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | 3184 | 0.016349 |
| 1 2 5 1 | 9 4 1 2 | 125 19 | 3185 | -0.006919 |
| 1 2 5 1 | 14 4 1 2 | 130 19 | 3190 | 0.007988 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | 3209 | 0.016349 |
| 1 2 5 1 | 8 4 2 2 | 151 19 | 3211 | 0.007988 |
| 1 2 5 1 | 1 8 2 3 | 144 38 | 6434 | -0.010651 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | 6435 | -0.016726 |
| 1 2 5 1 | 4 8 2 3 | 147 38 | 6437 | 0.009714 |
| 1 2 5 1 | 6 8 2 3 | 149 38 | 6439 | -0.007155 |
| 1 2 5 1 | 7 8 2 3 | 150 38 | 6440 | -0.008107 |
| 1 2 5 1 | 21 10 1 3 | 137 40 | 6767 | -0.007326 |
| 5 1 1 2 | 19 11 3 1 | 75 56 | 9425 | 0.007875 |
| 5 1 1 2 | 4 12 2 1 | 32 57 | 9552 | 0.007509 |
| 5 1 1 2 | 20 12 2 1 | 48 57 | 9568 | -0.009655 |
| 5 1 1 2 | 23 12 2 1 | 51 57 | 9571 | 0.008063 |
| 5 1 1 2 | 25 12 2 1 | 53 57 | 9573 | -0.008790 |
| 5 1 1 2 | 17 12 3 1 | 73 57 | 9593 | -0.008342 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | 9729 | 0.014313 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.020149 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | -0.015427 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | 11250 | -0.016044 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | 11251 | -0.019183 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | 11253 | 0.015615 |
| 5 1 1 2 | 7 22 2 1 | 35 67 | 11255 | -0.009330 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | 11256 | -0.009768 |
| 6 1 2 2 | 8 11 1 1 | 92 56 | 9442 | 0.007233 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.019438 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.022770 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.018921 |
| 7 1 3 2 | 6 11 1 1 | 106 56 | 9456 | 0.014262 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | 9458 | -0.020740 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | 9459 | -0.018868 |
| 7 1 3 2 | 10 11 1 1 | 110 56 | 9460 | -0.007703 |
| 7 1 3 2 | 11 11 1 1 | 111 56 | 9461 | 0.020367 |
| 7 1 3 2 | 12 11 1 1 | 112 56 | 9462 | 0.007385 |
| 7 1 3 2 | 13 11 1 1 | 113 56 | 9463 | -0.010619 |
| 7 1 3 2 | 14 11 1 1 | 114 56 | 9464 | -0.009401 |
| 1 1 5 2 | 15 11 1 1 | 131 56 | 9481 | 0.011331 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.033692 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.008512 |
| 1 1 5 2 | 1 12 2 1 | 144 57 | 9664 | -0.007453 |
| 1 1 5 2 | 17 12 2 1 | 160 57 | 9680 | 0.007403 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | 11363 | 0.007197 |
| 6 1 1 1 | 2 25 2 1 | 18 25 | 21794 | -0.008546 |
| 6 1 1 1 | 3 25 2 1 | 19 25 | 21795 | 0.007619 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | 22019 | -0.007876 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.020118 |
| 6 1 1 1 | 13 22 1 2 | 13 49 | 24525 | 0.009236 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.021536 |
| 6 1 1 1 | 5 18 1 3 | 5 72 | 27139 | 0.009133 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.020445 |
| 6 1 1 1 | 4 18 2 3 | 20 72 | 27154 | 0.007611 |
| 6 1 1 1 | 5 18 2 3 | 21 72 | 27155 | -0.007882 |
| 6 1 1 1 | 3 19 1 3 | 3 73 | 27251 | 0.007185 |
| 6 1 1 1 | 6 19 1 3 | 6 73 | 27254 | -0.008199 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | 27278 | 0.009567 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | 27279 | 0.012533 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | 27283 | -0.008034 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | 27487 | 0.013686 |
| 6 1 1 1 | 13 21 1 3 | 13 75 | 27489 | 0.007893 |
| 6 1 1 1 | 14 24 3 3 | 46 78 | 27864 | -0.009555 |
| 6 1 1 1 | 15 25 1 3 | 15 79 | 27947 | 0.007119 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | 27950 | 0.007314 |
| 6 1 1 1 | 9 25 3 3 | 41 79 | 27973 | 0.008238 |
| 6 1 1 1 | 11 25 3 3 | 43 79 | 27975 | 0.007003 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.019423 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.033748 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | 27197 | -0.008385 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.008740 |
| 5 1 2 1 | 18 18 1 3 | 66 72 | 27200 | -0.010607 |
| 5 1 2 1 | 9 19 1 3 | 57 73 | 27305 | 0.020781 |
| 5 1 2 1 | 11 19 1 3 | 59 73 | 27307 | 0.012081 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | 27320 | 0.017420 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | 27322 | 0.009724 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | 27530 | 0.007117 |
| 5 1 2 1 | 28 23 1 3 | 76 77 | 27780 | -0.008008 |
| 5 1 2 1 | 8 25 1 3 | 56 79 | 27988 | 0.007787 |
| 8 1 3 1 | 1 25 1 1 | 77 25 | 21853 | 0.007009 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | 27446 | 0.012627 |
| 8 1 3 1 | 3 23 1 3 | 79 77 | 27783 | -0.009127 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.015371 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.021873 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | 27115 | -0.015763 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | 27449 | 0.008595 |
| 2 1 5 1 | 11 20 2 3 | 110 74 | 27472 | 0.015359 |
| 2 1 5 1 | 13 20 2 3 | 112 74 | 27474 | 0.009931 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | 27697 | 0.008980 |
| 2 1 5 1 | 15 25 1 3 | 99 79 | 28031 | 0.008386 |
| 6 2 1 2 | 14 3 2 1 | 30 84 | 28532 | 0.007105 |
| 6 5 1 5 | 3 4 1 1 | 3 115 | 32039 | -0.007105 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | 31872 | 0.008980 |
| 8 5 3 5 | 6 9 1 2 | 82 148 | 35880 | -0.007666 |
| 7 4 1 1 | 5 3 1 2 | 5 11 | 39223 | -0.007421 |
| 8 3 1 1 | 8 9 1 3 | 8 39 | 48802 | -0.010559 |
| 8 3 1 1 | 8 10 3 3 | 24 40 | 48890 | 0.007234 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | 48955 | -0.017596 |
| 8 3 1 1 | 6 12 1 3 | 6 42 | 49016 | 0.007500 |
| 7 3 2 1 | 14 10 1 3 | 38 40 | 48904 | -0.009809 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.023452 |
| 6 3 3 1 | 10 9 1 3 | 50 39 | 48844 | -0.008959 |
| 6 3 3 1 | 8 10 1 3 | 48 40 | 48914 | 0.008497 |
| 4 3 5 1 | 6 8 2 3 | 70 38 | 48792 | 0.013491 |
| 4 3 5 1 | 7 8 2 3 | 71 38 | 48793 | -0.007137 |
| 4 3 5 1 | 8 8 2 3 | 72 38 | 48794 | 0.007267 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | 49002 | -0.007467 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | 49067 | 0.013675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.006838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7219 %
Double Excitation Contribution : 5.2781 %
||T1||/||T2|| : 4.2363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.404200 |
| 5 2 | 2 1 | 50 | | 0.868316 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.080936 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | 0.049370 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.091325 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.046158 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | 0.050694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045948
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2058487430 5.6014292357
2 0.4875655029 13.2673322275
3 0.6636758850 18.0595394990
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.186127845867063
@@ 6 2 -108.904411085978822
@@ 6 3 -108.728300703848220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3902 %
Double Excitation Contribution (+/-): 0.5013 % / 1.1085 %
||T1||/||T2|| : 7.8179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.977076 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.026304 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028230 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.050918 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.039772 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.039677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2342 %
Double Excitation Contribution (+/-): 0.1907 % / 0.5750 %
||T1||/||T2|| : 11.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.822239 |
| 5 2 | 2 1 | 50 | | 0.484903 |
| 5 2 | 3 1 | 51 | | 0.246421 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004664 |
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012240 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003815 |
| 5 2 1 1 | 10 5 3 2 | 66 20 | (-) 3296 | -0.003669 |
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | -0.003744 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008960 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007419 |
| 6 2 2 1 | 7 5 1 2 | 91 20 | (-) 3321 | -0.003669 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005870 |
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004167 |
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006229 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007070 |
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.003921 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007070 |
| 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | -0.003624 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.007984 |
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.005038 |
| 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | -0.004117 |
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003727 |
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.003886 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | -0.007072 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.005825 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.006906 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | -0.003544 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | -0.004780 |
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.004045 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005486 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007446 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.010188 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.010135 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.006266 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.008395 |
| 5 1 1 2 | 7 22 2 1 | 35 67 | (+) 11255 | -0.004176 |
| 5 1 1 2 | 7 22 2 1 | 35 67 | (-) 11255 | -0.004788 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.005395 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.005287 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.008230 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.004704 |
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.005633 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.009265 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.005885 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | -0.004042 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.005947 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.010164 |
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.006653 |
| 7 1 3 2 | 13 11 1 1 | 113 56 | (-) 9463 | -0.004210 |
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.005319 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.015297 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.004668 |
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | -0.003706 |
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | 0.003594 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.003845 |
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.003821 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003622 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.009944 |
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | 0.006214 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.012122 |
| 6 1 1 1 | 5 18 1 3 | 5 72 | (-) 27139 | -0.004798 |
| 6 1 1 1 | 6 18 1 3 | 6 72 | (-) 27140 | 0.004651 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.007706 |
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.004116 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | 0.005456 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | -0.004583 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.007172 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.005790 |
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.007805 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.004727 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.004226 |
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.005847 |
| 6 1 1 1 | 7 19 3 3 | 39 73 | (+) 27287 | 0.003583 |
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | -0.006790 |
| 6 1 1 1 | 5 20 1 3 | 5 74 | (+) 27367 | 0.003814 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | -0.006518 |
| 6 1 1 1 | 13 21 1 3 | 13 75 | (-) 27489 | -0.003886 |
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | -0.003664 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.003748 |
| 6 1 1 1 | 9 25 3 3 | 41 79 | (-) 27973 | -0.003547 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.008944 |
| 5 1 2 1 | 16 17 1 3 | 64 71 | (+) 27084 | -0.003594 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003695 |
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004383 |
| 5 1 2 1 | 19 17 1 3 | 67 71 | (+) 27087 | 0.003929 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | 0.004681 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | -0.004759 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.006890 |
| 5 1 2 1 | 18 18 1 3 | 66 72 | (-) 27200 | 0.004676 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | -0.004312 |
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.004271 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.008093 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | -0.004755 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007424 |
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.004213 |
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003965 |
| 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | 0.004242 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (+) 27446 | 0.005390 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005911 |
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.004684 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.006302 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.008620 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | (-) 27115 | 0.006529 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.004263 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.005307 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.004037 |
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | -0.004627 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004092 |
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | -0.003828 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004092 |
| 8 5 3 5 | 6 9 1 2 | 82 148 | (-) 35880 | -0.003602 |
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.006022 |
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004383 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.008627 |
| 5 3 3 2 | 15 11 1 1 | 71 35 | (+) 42025 | 0.004050 |
| 5 3 3 2 | 21 14 1 1 | 77 38 | (+) 42373 | -0.003656 |
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | -0.005411 |
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.005111 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.008049 |
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.005061 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010946 |
| 6 3 3 1 | 10 9 1 3 | 50 39 | (+) 48844 | 0.003818 |
| 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.004181 |
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | -0.004141 |
| 6 3 3 1 | 8 10 1 3 | 48 40 | (-) 48914 | -0.003940 |
| 4 3 5 1 | 6 8 2 3 | 70 38 | (-) 48792 | -0.003586 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | 0.003767 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | -0.006881 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.003757 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003879 |
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.004045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.003500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1975 %
Double Excitation Contribution (+/-): 0.5415 % / 1.2610 %
||T1||/||T2|| : 7.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.504718 |
| 5 2 | 2 1 | 50 | | 0.805431 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.035488 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.040559 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026852
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417358556 6.5779672452
2 0.5295388760 14.4094858077
3 0.6763532626 18.4045084895
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.150240733255686
@@ 7 2 -108.862437712943361
@@ 7 3 -108.715623326326579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0645 %
Double Excitation Contribution : 5.9355 %
||T1||/||T2|| : 3.9809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.957059 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.073905 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.125431 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.103842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0772 %
Double Excitation Contribution : 2.9228 %
||T1||/||T2|| : 5.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.869128 |
| 5 3 | 2 1 | 58 | | 0.406178 |
| 5 3 | 3 1 | 59 | | 0.203788 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.030056 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | 3234 | -0.009906 |
| 5 3 1 1 | 8 5 3 2 | 64 20 | 3294 | 0.007405 |
| 5 3 1 1 | 18 5 3 2 | 74 20 | 3304 | -0.007405 |
| 5 3 1 1 | 8 8 2 3 | 36 38 | 6326 | -0.011971 |
| 5 3 1 1 | 9 8 2 3 | 37 38 | 6327 | -0.016539 |
| 5 3 1 1 | 12 8 2 3 | 40 38 | 6330 | -0.010193 |
| 5 3 1 1 | 13 8 2 3 | 41 38 | 6331 | -0.009814 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.016073 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.008721 |
| 6 3 2 1 | 8 4 1 2 | 92 19 | 3152 | -0.007489 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | 3168 | -0.013103 |
| 7 3 3 1 | 10 4 1 2 | 110 19 | 3170 | 0.009704 |
| 7 3 3 1 | 15 5 1 2 | 115 20 | 3345 | 0.012275 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | 3182 | 0.016349 |
| 1 3 5 1 | 8 4 1 2 | 124 19 | 3184 | 0.007988 |
| 1 3 5 1 | 15 4 1 2 | 131 19 | 3191 | -0.009525 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | 3192 | -0.016349 |
| 1 3 5 1 | 17 4 1 2 | 133 19 | 3193 | -0.006919 |
| 1 3 5 1 | 22 4 1 2 | 138 19 | 3198 | -0.007988 |
| 1 3 5 1 | 9 8 2 3 | 152 38 | 6442 | -0.010651 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | 6443 | -0.016726 |
| 1 3 5 1 | 12 8 2 3 | 155 38 | 6445 | 0.009714 |
| 1 3 5 1 | 14 8 2 3 | 157 38 | 6447 | -0.007155 |
| 1 3 5 1 | 15 8 2 3 | 158 38 | 6448 | -0.008107 |
| 1 3 5 1 | 2 10 2 3 | 145 40 | 6775 | -0.007326 |
| 5 1 1 3 | 3 4 3 1 | 59 57 | 9579 | 0.007197 |
| 5 1 1 3 | 14 14 1 1 | 14 67 | 11234 | 0.007233 |
| 5 1 1 3 | 26 14 1 1 | 26 67 | 11246 | 0.011331 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.022770 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.018921 |
| 5 1 1 3 | 8 14 2 1 | 36 67 | 11256 | -0.014262 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | 11258 | -0.020740 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | 11259 | -0.018868 |
| 5 1 1 3 | 12 14 2 1 | 40 67 | 11260 | 0.007703 |
| 5 1 1 3 | 13 14 2 1 | 41 67 | 11261 | 0.020367 |
| 5 1 1 3 | 14 14 2 1 | 42 67 | 11262 | -0.007385 |
| 5 1 1 3 | 15 14 2 1 | 43 67 | 11263 | -0.010619 |
| 5 1 1 3 | 16 14 2 1 | 44 67 | 11264 | -0.009401 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.033692 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.008512 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.019438 |
| 5 1 1 3 | 10 15 3 1 | 66 68 | 11456 | -0.007453 |
| 6 1 2 3 | 6 15 1 1 | 90 68 | 11480 | -0.007403 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.020149 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | -0.015427 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | 9466 | -0.016044 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | 9467 | -0.019183 |
| 1 1 5 3 | 3 3 1 1 | 119 56 | 9469 | 0.015615 |
| 1 1 5 3 | 5 3 1 1 | 121 56 | 9471 | -0.009330 |
| 1 1 5 3 | 6 3 1 1 | 122 56 | 9472 | -0.009768 |
| 1 1 5 3 | 24 13 2 1 | 167 66 | 11217 | 0.007875 |
| 1 1 5 3 | 8 14 1 1 | 124 67 | 11344 | 0.007509 |
| 1 1 5 3 | 22 14 1 1 | 138 67 | 11358 | -0.008342 |
| 1 1 5 3 | 5 14 2 1 | 148 67 | 11368 | 0.009655 |
| 1 1 5 3 | 8 14 2 1 | 151 67 | 11371 | 0.008063 |
| 1 1 5 3 | 10 14 2 1 | 153 67 | 11373 | -0.008790 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | 11521 | 0.014313 |
| 6 4 1 1 | 4 3 2 2 | 20 11 | 20200 | -0.007421 |
| 7 1 1 1 | 1 25 3 1 | 33 25 | 29789 | -0.008546 |
| 7 1 1 1 | 2 25 3 1 | 34 25 | 29790 | 0.007619 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | 29999 | -0.007876 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.020118 |
| 7 1 1 1 | 13 22 1 2 | 13 49 | 32505 | 0.009236 |
| 7 1 1 1 | 1 20 1 3 | 1 74 | 35343 | -0.007105 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.019423 |
| 5 1 3 1 | 21 25 1 1 | 77 25 | 29833 | 0.007009 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | 35176 | 0.008980 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.033748 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | 36513 | -0.008385 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.008740 |
| 7 2 1 2 | 2 3 3 1 | 34 84 | 36516 | -0.010607 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | 36599 | -0.008034 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | 36621 | 0.017420 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | 36623 | 0.009724 |
| 7 2 1 2 | 8 4 3 1 | 40 85 | 36636 | 0.020781 |
| 7 2 1 2 | 10 4 3 1 | 42 85 | 36638 | 0.012081 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | 36846 | 0.007117 |
| 7 2 1 2 | 12 8 3 1 | 44 89 | 37096 | -0.008008 |
| 7 2 1 2 | 15 8 3 1 | 47 89 | 37099 | -0.009127 |
| 7 2 1 2 | 14 9 1 1 | 14 90 | 37180 | -0.009555 |
| 7 2 1 2 | 9 10 1 1 | 9 91 | 37289 | 0.007787 |
| 7 2 1 2 | 8 10 2 1 | 24 91 | 37304 | 0.008238 |
| 7 2 1 2 | 10 10 2 1 | 26 91 | 37306 | 0.007003 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | 36762 | 0.012627 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | 36765 | 0.008595 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.015371 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.021873 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | 36431 | -0.015763 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | 36788 | 0.013686 |
| 5 2 3 2 | 24 5 1 1 | 80 86 | 36790 | 0.007893 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | 37013 | -0.008980 |
| 5 2 3 2 | 11 10 1 1 | 67 91 | 37347 | 0.008386 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.020445 |
| 3 2 5 2 | 3 2 1 1 | 87 83 | 36455 | 0.007611 |
| 3 2 5 2 | 4 2 1 1 | 88 83 | 36456 | -0.007882 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.021536 |
| 3 2 5 2 | 3 2 2 1 | 102 83 | 36470 | 0.009133 |
| 3 2 5 2 | 1 3 1 1 | 85 84 | 36567 | 0.007185 |
| 3 2 5 2 | 4 3 1 1 | 88 84 | 36570 | -0.008199 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | 36594 | 0.009567 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | 36595 | 0.012533 |
| 3 2 5 2 | 9 5 1 1 | 93 86 | 36803 | 0.015359 |
| 3 2 5 2 | 11 5 1 1 | 95 86 | 36805 | 0.009931 |
| 3 2 5 2 | 13 9 1 1 | 97 90 | 37263 | 0.007119 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | 37266 | 0.007314 |
| 3 2 5 2 | 13 14 2 1 | 112 95 | 37848 | -0.007105 |
| 5 5 3 5 | 26 9 1 2 | 82 148 | 43860 | -0.007666 |
| 8 1 1 2 | 1 19 3 1 | 17 64 | 50611 | 0.013491 |
| 8 1 1 2 | 2 19 3 1 | 18 64 | 50612 | -0.007137 |
| 8 1 1 2 | 3 19 3 1 | 19 64 | 50613 | 0.007267 |
| 8 1 1 2 | 8 20 2 1 | 16 65 | 50682 | 0.007234 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | 50747 | -0.017596 |
| 7 1 2 2 | 8 20 1 1 | 32 65 | 50698 | -0.008497 |
| 7 1 2 2 | 1 22 1 1 | 25 67 | 50835 | 0.007500 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.023452 |
| 6 1 3 2 | 2 19 1 1 | 42 64 | 50636 | -0.008959 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | 50794 | -0.007467 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | 50859 | 0.013675 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | 50586 | 0.010559 |
| 4 1 5 2 | 1 20 1 1 | 57 65 | 50723 | -0.009809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.006838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7219 %
Double Excitation Contribution : 5.2781 %
||T1||/||T2|| : 4.2363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.404200 |
| 5 3 | 2 1 | 58 | | 0.868316 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.091325 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.046158 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.080936 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | 0.049370 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | 0.050694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045948
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2058487430 5.6014292357
2 0.4875655029 13.2673322275
3 0.6636758850 18.0595394990
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.186127845867077
@@ 7 2 -108.904411085978822
@@ 7 3 -108.728300703848234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3902 %
Double Excitation Contribution (+/-): 0.5013 % / 1.1085 %
||T1||/||T2|| : 7.8179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.977076 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.026304 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028230 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.039772 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.039677 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.050918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2342 %
Double Excitation Contribution (+/-): 0.1907 % / 0.5750 %
||T1||/||T2|| : 11.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.822239 |
| 5 3 | 2 1 | 58 | | 0.484903 |
| 5 3 | 3 1 | 59 | | 0.246421 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004664 |
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012240 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003815 |
| 5 3 1 1 | 8 5 3 2 | 64 20 | (-) 3294 | -0.003669 |
| 5 3 1 1 | 18 5 3 2 | 74 20 | (-) 3304 | 0.003669 |
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | -0.003744 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008960 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007419 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005870 |
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004167 |
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006229 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007070 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007070 |
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.003921 |
| 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | -0.003624 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.007984 |
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.005038 |
| 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | -0.004117 |
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003727 |
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.003845 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.004704 |
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.005633 |
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.004045 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.005885 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | -0.004042 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.005947 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.010164 |
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.006653 |
| 5 1 1 3 | 15 14 2 1 | 43 67 | (-) 11263 | -0.004210 |
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.005319 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.015297 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.004668 |
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | -0.003706 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.009265 |
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | 0.003594 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.006906 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | -0.004780 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007446 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.010135 |
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.008395 |
| 1 1 5 3 | 5 3 1 1 | 121 56 | (-) 9471 | -0.004788 |
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.005287 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.003757 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.008230 |
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.003886 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | -0.007072 |
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004383 |
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.003821 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003622 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.009944 |
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | 0.006214 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.008944 |
| 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | 0.004242 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004092 |
| 7 2 1 2 | 16 2 2 1 | 32 83 | (+) 36400 | -0.003594 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003695 |
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004383 |
| 7 2 1 2 | 3 2 3 1 | 35 83 | (+) 36403 | 0.003929 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | 0.004681 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | -0.004759 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.006890 |
| 7 2 1 2 | 2 3 3 1 | 34 84 | (-) 36516 | 0.004676 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | -0.004312 |
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.007805 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.004727 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.004226 |
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.005847 |
| 7 2 1 2 | 7 4 1 1 | 7 85 | (+) 36603 | 0.003583 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.006022 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.008093 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | -0.004755 |
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.004271 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007424 |
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.004213 |
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.004684 |
| 7 2 1 2 | 9 10 1 1 | 9 91 | (+) 37289 | 0.003656 |
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003965 |
| 7 2 1 2 | 8 10 2 1 | 24 91 | (-) 37304 | -0.003547 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (+) 36762 | 0.005390 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005911 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.005307 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.004037 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.006302 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.008620 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | (-) 36431 | 0.006529 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.004263 |
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | -0.006790 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | 0.005411 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | -0.006518 |
| 5 2 3 2 | 24 5 1 1 | 80 86 | (-) 36790 | -0.003886 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004092 |
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | -0.003828 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.008627 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.007706 |
| 3 2 5 2 | 4 2 1 1 | 88 83 | (+) 36456 | -0.004050 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.012122 |
| 3 2 5 2 | 3 2 2 1 | 102 83 | (-) 36470 | -0.004798 |
| 3 2 5 2 | 4 2 2 1 | 103 83 | (-) 36471 | 0.004651 |
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.004116 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | 0.005456 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | -0.004583 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.007172 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.005790 |
| 3 2 5 2 | 3 4 1 1 | 87 85 | (+) 36683 | 0.003814 |
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | -0.004627 |
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | -0.003664 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.003748 |
| 5 5 3 5 | 26 9 1 2 | 82 148 | (-) 43860 | -0.003602 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003879 |
| 8 1 1 2 | 1 19 3 1 | 17 64 | (-) 50611 | -0.003586 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.008049 |
| 7 1 2 2 | 8 20 1 1 | 32 65 | (-) 50698 | 0.003940 |
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.005061 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010946 |
| 6 1 3 2 | 2 19 1 1 | 42 64 | (+) 50636 | 0.003818 |
| 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.004181 |
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | -0.004141 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | 0.003767 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | -0.006881 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.005825 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | 0.003544 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.004045 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.005111 |
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005486 |
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.010188 |
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.006266 |
| 4 1 5 2 | 7 18 2 1 | 71 63 | (+) 50593 | 0.004176 |
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.005395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.003500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1975 %
Double Excitation Contribution (+/-): 0.5415 % / 1.2610 %
||T1||/||T2|| : 7.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.504718 |
| 5 3 | 2 1 | 58 | | 0.805431 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.035357 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.040559 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.035488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026852
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2480559621 6.7499460915
2 0.2746911962 7.4747276789
3 0.7636027076 20.7786866611
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.143920626753612
@@ 8 2 -109.117285392697880
@@ 8 3 -108.628373881269042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6078 %
Double Excitation Contribution : 2.3922 %
||T1||/||T2|| : 6.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689828 |
| 7 2 | 1 1 | 25 | | -0.689826 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007180 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007179 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.013271 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.013415 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.011424 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.013273 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.013415 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.011424 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010612 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008348 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009967 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008357 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008391 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006425 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006425 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.026752 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.019906 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.017315 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008557 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008239 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.023014 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023877 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.017404 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008684 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008239 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008591 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006491 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008393 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.023013 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023876 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.017405 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008684 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008239 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.026752 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.019907 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.017315 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008557 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008239 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008589 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006491 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009966 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008357 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010613 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008348 |
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006275 |
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006275 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007394 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.018296 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011209 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018297 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.011210 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007772 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010156 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007467 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007468 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.007840 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.007840 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018147 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018147 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012773 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012773 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007395 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018297 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.011210 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.018297 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011210 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007467 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007770 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010156 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007467 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018148 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.007840 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.007840 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012773 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012773 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018147 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008392 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.008239 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010273 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006885 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010919 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006876 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.006744 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008590 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.006491 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006295 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006601 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.009982 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008239 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007088 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008392 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.009982 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008239 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006745 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008590 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.008239 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.006491 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006294 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006600 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010917 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006876 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007087 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010271 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.006187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1466 %
Double Excitation Contribution : 2.8534 %
||T1||/||T2|| : 5.8348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689881 |
| 7 2 | 1 1 | 25 | | 0.689882 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.040315 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.040314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5238 %
Double Excitation Contribution : 5.4762 %
||T1||/||T2|| : 4.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.677750 |
| 7 2 | 2 1 | 26 | | 0.677823 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.059695 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.069518 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.069528 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.059684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046803
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2085352617 5.6745331279
2 0.2458357094 6.6895299409
3 0.7594482647 20.6656385175
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.183441327180105
@@ 8 2 -109.146140879503633
@@ 8 3 -108.632528324230037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3269 %
Double Excitation Contribution (+/-): 0.1648 % / 0.5083 %
||T1||/||T2|| : 12.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.693164 |
| 7 2 | 1 1 | 25 | | 0.693151 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.003471 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.003471 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006634 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.006550 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005737 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006634 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.006550 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005737 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | -0.003961 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003373 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005175 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004234 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.011222 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009163 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.007860 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | (-) 5908 | -0.003615 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.013446 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.010630 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.009081 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.004502 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010854 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.013443 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007707 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.010630 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007546 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.009081 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.004501 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.011224 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.009164 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.007861 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | (-) 7043 | -0.003615 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005175 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004234 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | -0.003961 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003373 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003611 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008562 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005422 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003724 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003591 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003703 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004898 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003290 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008137 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.005365 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.007442 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004371 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.005044 |
| 5 4 2 2 | 2 4 1 1 | 50 49 | (+) 17422 | 0.003514 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003844 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003319 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003921 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005549 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004560 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008374 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006171 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003611 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003724 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003591 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008562 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005422 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003290 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003702 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004898 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008374 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004371 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.005365 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.007442 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.005045 |
| 7 1 1 2 | 2 12 3 1 | 34 57 | (+) 31086 | 0.003515 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003844 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003319 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006170 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008137 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003921 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005549 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004560 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004720 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004131 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004080 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003653 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005199 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003329 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003334 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004219 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003591 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003375 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003336 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004720 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004132 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003589 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003376 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003334 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004219 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010855 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.007707 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007546 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004080 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005200 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003329 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003336 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1192 %
Double Excitation Contribution (+/-): 0.1993 % / 0.6815 %
||T1||/||T2|| : 10.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.695009 |
| 7 2 | 1 1 | 25 | | 0.695017 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.020049 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.020049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4477 %
Double Excitation Contribution (+/-): 0.3537 % / 1.1986 %
||T1||/||T2|| : 7.9637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.687868 |
| 7 2 | 2 1 | 26 | | 0.687847 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.025833 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.030678 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.030680 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.025831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024918
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3919765888978759
Iter. 1: Coupled cluster CCSD energy : -109.2447901459592998
Iter. 2: Coupled cluster CCSD energy : -109.2969432458104677
Iter. 3: Coupled cluster CCSD energy : -109.3015067798098556
Iter. 4: Coupled cluster CCSD energy : -109.3055033343638911
Iter. 5: Coupled cluster CCSD energy : -109.3065299045662044
Iter. 6: Coupled cluster CCSD energy : -109.3067472196735253
Iter. 7: Coupled cluster CCSD energy : -109.3068127051783165
Iter. 8: Coupled cluster CCSD energy : -109.3068310482048844
Iter. 9: Coupled cluster CCSD energy : -109.3068313164230858
Iter. 10: Coupled cluster CCSD energy : -109.3068317228366055
Iter. 11: Coupled cluster CCSD energy : -109.3068316937215769
Iter. 12: Coupled cluster CCSD energy : -109.3068318339674789
Iter. 13: Coupled cluster CCSD energy : -109.3068317682921133
Iter. 14: Coupled cluster CCSD energy : -109.3068318221372550
Iter. 15: Coupled cluster CCSD energy : -109.3068318167606492
CCSD energy converged to within 0.10D-07 is -109.306831816761
Final 2-norm of the CC vector function: 7.17282749D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7694569189
Total RSTAR energy: -109.3919765889
Total CCSD energy: -109.3068318168
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3963710949 10.7858061540
2 0.5289402548 14.3931964982
3 0.5371127082 14.6155802657
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.910460721825501
@@ 1 2 -108.777891561932520
@@ 1 3 -108.769719108604377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6962 %
Double Excitation Contribution : 98.3038 %
||T1||/||T2|| : 0.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.077315 |
| 2 2 | 2 1 | 83 | | -0.027237 |
| 3 3 | 1 1 | 97 | | -0.077315 |
| 3 3 | 2 1 | 98 | | -0.027237 |
| 5 5 | 1 2 | 140 | | 0.032400 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.379912 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.379912 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.752632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.026048
Printed all double excitations greater than 0.198297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0259 %
Double Excitation Contribution : 70.9741 %
||T1||/||T2|| : 0.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.364802 |
| 3 3 | 1 1 | 97 | | 0.364802 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.503480 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.503480 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.185815 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.185815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.107751
Printed all double excitations greater than 0.168492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6609 %
Double Excitation Contribution : 98.3391 %
||T1||/||T2|| : 0.1300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.086279 |
| 3 3 | 1 1 | 97 | | 0.086279 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.641040 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.641040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.025776
Printed all double excitations greater than 0.198332
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3950074086 10.7486983620
2 0.5327543202 14.4969824969
3 0.5698984239 15.5077249743
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.911824408130144
@@ 1 2 -108.774077496546070
@@ 1 3 -108.736933392827964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5138 %
Double Excitation Contribution (+/-): 0.0808 % / 99.4054 %
||T1||/||T2|| : 0.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.045766 |
| 3 3 | 1 1 | 97 | | 0.045766 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.014337
Printed all double excitations greater than 0.199485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3671 %
Double Excitation Contribution (+/-): 0.3478 % / 1.2851 %
||T1||/||T2|| : 7.7614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962297 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.028078 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.041972 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.041972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8941 %
Double Excitation Contribution (+/-): 3.0126 % / 36.0933 %
||T1||/||T2|| : 1.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.538390 |
| 3 3 | 1 1 | 97 | | -0.538390 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.570517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.156069
Printed all double excitations greater than 0.125069
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4243634672 11.5475173500
2 0.5459307725 14.8555320012
3 0.5530721169 15.0498578688
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.882468349585665
@@ 2 2 -108.760901044309747
@@ 2 3 -108.753759699859245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5025 %
Double Excitation Contribution : 42.4975 %
||T1||/||T2|| : 1.1632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.739425 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.484264 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.174277 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.309478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.151661
Printed all double excitations greater than 0.130380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9968 %
Double Excitation Contribution : 6.0032 %
||T1||/||T2|| : 3.9570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.960895 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.060356 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.054178 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.051181 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.107370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193904
Printed all double excitations greater than 0.049003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0421 %
Double Excitation Contribution : 63.9579 %
||T1||/||T2|| : 0.7507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.581070 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.337588 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.306780 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.575609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.120070
Printed all double excitations greater than 0.159947
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3758468535 10.2273131353
2 0.4562313374 12.4146862110
3 0.5170300916 14.0691044704
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.930984963236952
@@ 2 2 -108.850600479345985
@@ 2 3 -108.789801725170420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9790 %
Double Excitation Contribution (+/-): 0.1372 % / 3.8838 %
||T1||/||T2|| : 4.8856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.960777 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.041834 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047740 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.116515 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.045636 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.085773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1065 %
Double Excitation Contribution (+/-): 11.8670 % / 82.0265 %
||T1||/||T2|| : 0.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.091279 |
| 2 1 | 1 3 | 31 | | 0.199543 |
| 2 1 | 2 3 | 32 | | 0.051846 |
| 2 1 | 3 3 | 33 | | 0.051981 |
| 6 5 | 1 2 | 97 | | 0.060850 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.596874 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.329537 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.628554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.049423
Printed all double excitations greater than 0.193797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2245 %
Double Excitation Contribution (+/-): 34.3335 % / 44.4420 %
||T1||/||T2|| : 0.5191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.313631 |
| 6 5 | 1 2 | 97 | | 0.315667 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.566455 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.501356 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.387957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.092140
Printed all double excitations greater than 0.177511
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4243634672 11.5475173500
2 0.5459307725 14.8555320012
3 0.5530721169 15.0498578688
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.882468349585665
@@ 3 2 -108.760901044309762
@@ 3 3 -108.753759699859245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5025 %
Double Excitation Contribution : 42.4975 %
||T1||/||T2|| : 1.1632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.739425 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.174277 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.484264 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.309478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.151661
Printed all double excitations greater than 0.130380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9968 %
Double Excitation Contribution : 6.0032 %
||T1||/||T2|| : 3.9570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.960895 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.060356 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.051181 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.054178 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.107370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193904
Printed all double excitations greater than 0.049003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0421 %
Double Excitation Contribution : 63.9579 %
||T1||/||T2|| : 0.7507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.581070 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.337588 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.575609 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.306780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.120070
Printed all double excitations greater than 0.159947
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3758468535 10.2273131353
2 0.4562313374 12.4146862110
3 0.5170300916 14.0691044704
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.930984963236952
@@ 3 2 -108.850600479345985
@@ 3 3 -108.789801725170420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9790 %
Double Excitation Contribution (+/-): 0.1372 % / 3.8838 %
||T1||/||T2|| : 4.8856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.960777 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.041834 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.116515 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.045636 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047740 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.085773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1065 %
Double Excitation Contribution (+/-): 11.8670 % / 82.0265 %
||T1||/||T2|| : 0.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.091279 |
| 3 1 | 1 3 | 31 | | 0.199543 |
| 3 1 | 2 3 | 32 | | 0.051846 |
| 3 1 | 3 3 | 33 | | 0.051981 |
| 7 5 | 1 2 | 97 | | 0.060850 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.596874 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.329537 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.628554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.049423
Printed all double excitations greater than 0.193797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2245 %
Double Excitation Contribution (+/-): 34.3335 % / 44.4420 %
||T1||/||T2|| : 0.5191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.313631 |
| 7 5 | 1 2 | 97 | | 0.315667 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.501356 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.566455 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.387957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.092140
Printed all double excitations greater than 0.177511
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4567932639 12.4299770092
2 0.5289403539 14.3931991944
3 0.5371124533 14.6155733303
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.850038552835983
@@ 4 2 -108.777891462852139
@@ 4 3 -108.769719363475403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0318 %
Double Excitation Contribution : 99.9682 %
||T1||/||T2|| : 0.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.012027 |
| 2 3 | 11 1 | 50 | | 0.003634 |
| 3 2 | 5 1 | 29 | | -0.012026 |
| 3 2 | 11 1 | 35 | | -0.003633 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486790 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486785 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486785 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.003565
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2071 %
Double Excitation Contribution : 81.7929 %
||T1||/||T2|| : 0.4718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.288925 |
| 3 2 | 1 1 | 25 | | -0.288925 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.545927 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.251588 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.545927 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.251588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.085340
Printed all double excitations greater than 0.180879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8740 %
Double Excitation Contribution : 99.1260 %
||T1||/||T2|| : 0.0939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.062588 |
| 3 2 | 1 1 | 25 | | -0.062588 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.333219 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.597195 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.333219 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.597195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.018698
Printed all double excitations greater than 0.199124
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3950074281 10.7486988906
2 0.4537016097 12.3458488183
3 0.5504847601 14.9794523099
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.911824388704119
@@ 4 2 -108.853130207058996
@@ 4 3 -108.756347056621124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5138 %
Double Excitation Contribution (+/-): 0.0807 % / 99.4054 %
||T1||/||T2|| : 0.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.045764 |
| 3 2 | 1 1 | 25 | | -0.045764 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.488489 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.476329 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.488489 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.476329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.014336
Printed all double excitations greater than 0.199486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5186 %
Double Excitation Contribution (+/-): 0.1959 % / 97.2855 %
||T1||/||T2|| : 0.1607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.106224 |
| 3 2 | 1 1 | 25 | | 0.106224 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.497634 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.458963 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.497634 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.031740
Printed all double excitations greater than 0.197465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5362 %
Double Excitation Contribution (+/-): 3.3128 % / 53.1510 %
||T1||/||T2|| : 0.8781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.449146 |
| 3 2 | 1 1 | 25 | | -0.449145 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.235098 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.300282 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.349503 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.300282 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.349503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.131964
Printed all double excitations greater than 0.150285
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2235394424 6.0828176519
2 0.3813746464 10.3777320299
3 0.5596998202 15.2302068487
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.083292374409297
@@ 5 2 -108.925457170404997
@@ 5 3 -108.747131996598199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6463 %
Double Excitation Contribution : 4.3537 %
||T1||/||T2|| : 4.6871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.683334 |
| 7 3 | 1 1 | 101 | | 0.683334 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.046608 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.051840 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.051840 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.046608 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.044358 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.053625 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.044358 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.053625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.041731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9308 %
Double Excitation Contribution : 4.0692 %
||T1||/||T2|| : 4.8554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.397643 |
| 5 1 | 2 3 | 58 | | -0.406073 |
| 6 2 | 1 1 | 85 | | 0.544530 |
| 7 3 | 1 1 | 101 | | 0.544530 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048671 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2320 %
Double Excitation Contribution : 5.7680 %
||T1||/||T2|| : 4.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.869944 |
| 6 2 | 1 1 | 85 | | 0.236187 |
| 7 3 | 1 1 | 101 | | 0.236187 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056048 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.065703 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.073898 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.073898 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.048836 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.048836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.194146
Printed all double excitations greater than 0.048033
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0986690898 2.6849225124
2 0.1550702351 4.2196757477
3 0.4383807267 11.9289463851
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.208162726954569
@@ 5 2 -109.151761581630012
@@ 5 3 -108.868451090038349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4034 %
Double Excitation Contribution (+/-): 0.1730 % / 0.4236 %
||T1||/||T2|| : 12.9076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.689305 |
| 7 3 | 1 1 | 101 | | 0.689305 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003453 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003100 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005644 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005867 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005044 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005644 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005867 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005044 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003453 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003100 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003726 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005174 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003199 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003373 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003839 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003380 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.007635 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003455 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003373 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003839 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003380 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003455 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003502 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007506 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005174 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009567 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006242 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003199 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003736 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.007635 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003726 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006718 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004967 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003115 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003115 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004047 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010094 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004332 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003946 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006027 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010094 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006027 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005044 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003359 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004163 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003134 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003701 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005897 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003634 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003508 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005044 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003554 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003359 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011109 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003496 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003865 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006228 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003565 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004108 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006405 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004141 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010327 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006941 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006599 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003202 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003835 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003611 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010327 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006941 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003434 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003643 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004047 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010094 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006027 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010094 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004332 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003946 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006027 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004163 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003134 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003701 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005897 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005044 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003359 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003634 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003508 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005044 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003554 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003359 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010327 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006941 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003565 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003865 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006228 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004108 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006599 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003202 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003835 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003611 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006941 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011109 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003496 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006405 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004141 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010327 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003434 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003643 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007506 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009567 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006242 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003736 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006718 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004967 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.003090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3117 %
Double Excitation Contribution (+/-): 0.0957 % / 0.5925 %
||T1||/||T2|| : 12.0123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692640 |
| 7 3 | 1 1 | 101 | | -0.692640 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003333 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005863 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005849 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005127 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005863 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005849 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005127 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003333 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014354 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.014378 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.010120 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.005671 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003518 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009698 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006657 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003729 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004729 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003691 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003838 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003956 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.006949 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003371 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003518 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003729 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003371 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004729 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003838 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003956 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.014354 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.014378 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.010120 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.005671 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006949 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009698 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006657 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003691 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004132 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010313 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004397 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004014 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006072 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003542 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003822 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003345 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003604 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005708 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003948 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003439 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004625 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003547 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011528 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003526 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006085 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003571 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003643 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003456 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004656 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006686 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004321 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003337 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010237 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006879 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003462 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003624 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004132 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003542 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010313 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004397 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004014 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006072 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003822 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003345 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003604 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005708 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003948 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003439 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004625 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003547 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003462 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003571 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003456 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006085 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003643 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004656 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003337 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006879 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.011528 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003526 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006686 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004321 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010237 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003624 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004889 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005308 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006460 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005671 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004547 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005823 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004115 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004889 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005308 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006460 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005671 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004547 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005823 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.003318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6158 %
Double Excitation Contribution (+/-): 0.2364 % / 1.1478 %
||T1||/||T2|| : 8.4405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.785131 |
| 5 1 | 2 3 | 58 | | 0.548737 |
| 5 1 | 3 3 | 59 | | 0.240384 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031724 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023531
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2230639227 6.0698781038
2 0.4843326416 13.1793615959
3 0.6449566736 17.5501638432
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.083767894068529
@@ 6 2 -108.822499175165945
@@ 6 3 -108.661875143192489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4555 %
Double Excitation Contribution : 5.5445 %
||T1||/||T2|| : 4.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.958791 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060553 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.076296 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.127015 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194376
Printed all double excitations greater than 0.047094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7376 %
Double Excitation Contribution : 4.2624 %
||T1||/||T2|| : 4.7393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.830056 |
| 5 2 | 2 1 | 50 | | 0.455561 |
| 5 2 | 3 1 | 51 | | 0.220047 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067858 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.044674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1838 %
Double Excitation Contribution : 6.8162 %
||T1||/||T2|| : 3.6974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.468923 |
| 5 2 | 2 1 | 50 | | 0.829321 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.064718 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.132419 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | 0.054732 |
| 8 3 1 1 | 6 9 1 3 | 6 39 | 48800 | 0.057341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193064
Printed all double excitations greater than 0.052216
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1798148523 4.8930110330
2 0.4397369723 11.9658517038
3 0.6357683924 17.3001379938
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.127016964447392
@@ 6 2 -108.867094844487582
@@ 6 3 -108.671063424374566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7371 %
Double Excitation Contribution (+/-): 0.2104 % / 1.0525 %
||T1||/||T2|| : 8.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.977537 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024104 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045278 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0317 %
Double Excitation Contribution (+/-): 0.1434 % / 0.8248 %
||T1||/||T2|| : 10.1133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.792721 |
| 5 2 | 2 1 | 50 | | 0.525028 |
| 5 2 | 3 1 | 51 | | 0.258978 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.026979 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.022281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1693 %
Double Excitation Contribution (+/-): 0.2492 % / 1.5815 %
||T1||/||T2|| : 7.3228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.556835 |
| 5 2 | 2 1 | 50 | | 0.787918 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.039263 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.038481 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.034804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2230639227 6.0698781038
2 0.4843326416 13.1793615959
3 0.6449566736 17.5501638432
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.083767894068515
@@ 7 2 -108.822499175165945
@@ 7 3 -108.661875143192503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4555 %
Double Excitation Contribution : 5.5445 %
||T1||/||T2|| : 4.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.958791 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060553 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.127015 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.076296 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194376
Printed all double excitations greater than 0.047094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7376 %
Double Excitation Contribution : 4.2624 %
||T1||/||T2|| : 4.7393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.830056 |
| 5 3 | 2 1 | 58 | | 0.455561 |
| 5 3 | 3 1 | 59 | | 0.220047 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067858 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.044674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1838 %
Double Excitation Contribution : 6.8162 %
||T1||/||T2|| : 3.6974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.468923 |
| 5 3 | 2 1 | 58 | | 0.829321 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.132419 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.064718 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | 0.054732 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | 50584 | 0.057341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193064
Printed all double excitations greater than 0.052216
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1798148523 4.8930110330
2 0.4397369723 11.9658517038
3 0.6357683924 17.3001379938
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.127016964447392
@@ 7 2 -108.867094844487582
@@ 7 3 -108.671063424374580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7371 %
Double Excitation Contribution (+/-): 0.2104 % / 1.0525 %
||T1||/||T2|| : 8.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.977537 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024104 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030255 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0317 %
Double Excitation Contribution (+/-): 0.1434 % / 0.8248 %
||T1||/||T2|| : 10.1133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.792721 |
| 5 3 | 2 1 | 58 | | 0.525028 |
| 5 3 | 3 1 | 59 | | 0.258978 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.026979 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.022281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1693 %
Double Excitation Contribution (+/-): 0.2492 % / 1.5815 %
||T1||/||T2|| : 7.3228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.556835 |
| 5 3 | 2 1 | 58 | | 0.787918 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.038481 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.039263 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.034804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027061
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2020808296 5.4988990965
2 0.2235396668 6.0828237594
3 0.7278061485 19.8046127369
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.104750987131652
@@ 8 2 -109.083292149963000
@@ 8 3 -108.579025668270376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9572 %
Double Excitation Contribution : 3.0428 %
||T1||/||T2|| : 5.6448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.686818 |
| 7 2 | 1 1 | 25 | | -0.686819 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010605 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.011124 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.009543 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010605 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.011124 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.009543 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.012268 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007977 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010124 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007800 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010769 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.030007 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.017571 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.016316 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007823 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010890 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.023020 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023163 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.016786 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008245 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010890 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011809 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008288 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010769 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.023020 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023163 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.016786 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008245 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010890 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.030007 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.017572 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.016316 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007823 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010890 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011809 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008288 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010124 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007800 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.012269 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007977 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008250 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020353 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011951 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020353 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.011951 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006980 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007469 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011267 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.009658 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.009658 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007051 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007051 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009583 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009583 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020981 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020981 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013974 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013974 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007707 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008250 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020353 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.011951 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020353 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011951 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.009658 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006980 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007469 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011267 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.009658 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020981 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009583 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007051 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007051 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009583 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013974 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013974 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020981 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007707 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010769 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.018840 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.015020 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.010960 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010890 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012768 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008492 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014912 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008669 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011809 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008288 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006985 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011853 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.020611 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.011430 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007043 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010890 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007536 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010769 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011853 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.020611 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.011430 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.007043 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010890 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011809 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.018840 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.015020 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.010960 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010890 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008288 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014912 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008669 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007536 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012768 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008492 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.006977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6463 %
Double Excitation Contribution : 4.3537 %
||T1||/||T2|| : 4.6871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.683333 |
| 7 2 | 1 1 | 25 | | 0.683333 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.044358 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.053626 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.044358 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.053626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.041731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1314 %
Double Excitation Contribution : 10.8686 %
||T1||/||T2|| : 2.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.656034 |
| 7 2 | 2 1 | 26 | | 0.656083 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.082566 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.090968 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.090972 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.082560 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.108830 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.082186 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.082182 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.108825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.188819
Printed all double excitations greater than 0.065935
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1550696107 4.2196587568
2 0.1918687830 5.2210151714
3 0.7267271016 19.7752503782
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.151762206032686
@@ 8 2 -109.114963033787632
@@ 8 3 -108.580104715132734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3117 %
Double Excitation Contribution (+/-): 0.0957 % / 0.5926 %
||T1||/||T2|| : 12.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.692638 |
| 7 2 | 1 1 | 25 | | 0.692638 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.003333 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005863 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005849 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005128 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.003333 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005863 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005849 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005128 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005522 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003903 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.008008 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007190 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005423 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.013300 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008920 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007912 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003860 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.013300 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008920 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007912 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003860 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.008008 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007190 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005423 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005522 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003903 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004133 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010314 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006072 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003542 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004397 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004014 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003821 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003345 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003604 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005709 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004625 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003949 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003437 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003547 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011526 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003526 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006085 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003571 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003456 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003643 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004656 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003462 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006684 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004321 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004547 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003337 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010237 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006879 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003624 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004133 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003542 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004397 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004014 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010314 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006072 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004625 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003821 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003345 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003604 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005709 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003949 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003437 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003547 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010237 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003571 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006085 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003643 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004656 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003456 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003337 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003462 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006879 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011526 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003526 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006684 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004321 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004547 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003624 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004889 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005308 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.007511 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005983 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.004447 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005671 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003832 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006791 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004032 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003519 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005824 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004115 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003372 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006663 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003728 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004889 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005308 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006663 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003519 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005824 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.007511 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005983 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004447 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005671 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004115 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003372 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006791 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004032 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003728 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.003318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9086 %
Double Excitation Contribution (+/-): 0.1141 % / 0.9772 %
||T1||/||T2|| : 9.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.693422 |
| 7 2 | 1 1 | 25 | | 0.693422 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.022011 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.026811 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.022011 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.026811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2750 %
Double Excitation Contribution (+/-): 0.2676 % / 2.4574 %
||T1||/||T2|| : 5.9747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.681790 |
| 7 2 | 2 1 | 26 | | 0.681782 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.047751 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.047750 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.034204 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.034204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033015
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3068318167606492
Iter. 1: Coupled cluster CC3 energy : -109.3594909927358572
Iter. 2: Coupled cluster CC3 energy : -109.3472646968840536
Iter. 3: Coupled cluster CC3 energy : -109.3490552149187494
Iter. 4: Coupled cluster CC3 energy : -109.3494965535688266
Iter. 5: Coupled cluster CC3 energy : -109.3497297019154502
Iter. 6: Coupled cluster CC3 energy : -109.3498342411745341
Iter. 7: Coupled cluster CC3 energy : -109.3498710894279782
Iter. 8: Coupled cluster CC3 energy : -109.3498770597914245
Iter. 9: Coupled cluster CC3 energy : -109.3498787982225195
Iter. 10: Coupled cluster CC3 energy : -109.3498784912226824
Iter. 11: Coupled cluster CC3 energy : -109.3498790472231263
Iter. 12: Coupled cluster CC3 energy : -109.3498791010388658
Iter. 13: Coupled cluster CC3 energy : -109.3498791899873197
Iter. 14: Coupled cluster CC3 energy : -109.3498792047350037
Iter. 15: Coupled cluster CC3 energy : -109.3498792188511857
Iter. 16: Coupled cluster CC3 energy : -109.3498792190582378
CC3 energy converged to within 0.10D-07 is -109.349879219058
Final 2-norm of the CC vector function: 1.33221969D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7694569189
Total RSTAR energy: -109.3068318168
Total CC3 energy: -109.3498792191
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.537113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3060041483 8.3267964486
2 0.4354840650 11.8501242088
3 0.4508758535 12.2689560809
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.043875070782505
@@ 1 2 -108.914395154103843
@@ 1 3 -108.899003365545710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0097 %
Double Excitation Contribution : 98.9903 %
||T1||/||T2|| : 0.1010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.026761 |
| 2 2 | 1 1 | 82 | | -0.058956 |
| 2 2 | 2 1 | 83 | | -0.021939 |
| 3 3 | 1 1 | 97 | | -0.058956 |
| 3 3 | 2 1 | 98 | | -0.021939 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373481 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373481 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.020097
Printed all double excitations greater than 0.198988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2853 %
Double Excitation Contribution : 99.7147 %
||T1||/||T2|| : 0.0535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | -0.015606 |
| 2 2 | 1 1 | 82 | | -0.030061 |
| 2 2 | 2 1 | 83 | | -0.012193 |
| 3 3 | 1 1 | 97 | | 0.030061 |
| 3 3 | 2 1 | 98 | | 0.012193 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.209888 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.209888 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.607267 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.607267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9099
Printed all single excitations greater than 0.010682
Printed all double excitations greater than 0.199715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3537 %
Double Excitation Contribution : 91.6463 %
||T1||/||T2|| : 0.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.188457 |
| 2 2 | 2 1 | 83 | | -0.058312 |
| 3 3 | 1 1 | 97 | | 0.188457 |
| 3 3 | 2 1 | 98 | | 0.058312 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.507486 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.507486 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.215740 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.215740 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.293294 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.293294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.057805
Printed all double excitations greater than 0.191464
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= 0.450876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308846 8.404124
2 0.439114 11.948887
3 0.453553 12.341817
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= 0.453553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308763 8.401873
2 0.439007 11.946001
3 0.453477 12.339733
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.896402362204910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0253 %
Double Excitation Contribution : 98.9747 %
||T1||/||T2|| : 0.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.026420 |
| 2 2 | 1 1 | 82 | | -0.059483 |
| 2 2 | 2 1 | 83 | | -0.022116 |
| 3 3 | 1 1 | 97 | | -0.059483 |
| 3 3 | 2 1 | 98 | | -0.022116 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373612 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373612 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.020251
Printed all double excitations greater than 0.198972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2740 %
Double Excitation Contribution : 99.7260 %
||T1||/||T2|| : 0.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | -0.014893 |
| 2 2 | 1 1 | 82 | | -0.029642 |
| 2 2 | 2 1 | 83 | | -0.011762 |
| 3 3 | 1 1 | 97 | | 0.029642 |
| 3 3 | 2 1 | 98 | | 0.011762 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.613130 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.613130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8684
Printed all single excitations greater than 0.010468
Printed all double excitations greater than 0.199726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8836 %
Double Excitation Contribution : 91.1164 %
||T1||/||T2|| : 0.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.194747 |
| 3 3 | 1 1 | 97 | | 0.194747 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.512518 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.512518 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.211544 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.211544 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282053 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.059611
Printed all double excitations greater than 0.190910
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= 0.439007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309224 8.414414
2 0.439591 11.961877
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= 0.439591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309206 8.413928
2 0.439568 11.961264
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.910310843727515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0268 %
Double Excitation Contribution : 98.9732 %
||T1||/||T2|| : 0.1019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.026395 |
| 2 2 | 1 1 | 82 | | -0.059531 |
| 2 2 | 2 1 | 83 | | -0.022148 |
| 3 3 | 1 1 | 97 | | -0.059531 |
| 3 3 | 2 1 | 98 | | -0.022148 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373628 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373628 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.020266
Printed all double excitations greater than 0.198971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2711 %
Double Excitation Contribution : 99.7289 %
||T1||/||T2|| : 0.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | -0.014801 |
| 2 2 | 1 1 | 82 | | -0.029490 |
| 2 2 | 2 1 | 83 | | -0.011684 |
| 3 3 | 1 1 | 97 | | 0.029490 |
| 3 3 | 2 1 | 98 | | 0.011684 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.614010 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.614010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8696
Printed all single excitations greater than 0.010414
Printed all double excitations greater than 0.199729
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313167 8.521698
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313058 8.518735
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313061 8.518818
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.036818392935828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0490 %
Double Excitation Contribution : 98.9510 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.025970 |
| 2 2 | 1 1 | 82 | | -0.060264 |
| 2 2 | 2 1 | 83 | | -0.022392 |
| 3 3 | 1 1 | 97 | | -0.060264 |
| 3 3 | 2 1 | 98 | | -0.022392 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373857 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373857 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.020485
Printed all double excitations greater than 0.198948
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.569898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3073873182 8.3644344158
2 0.4756033500 12.9418254887
3 0.4775542152 12.9949112313
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.042491900896991
@@ 1 2 -108.874275869048859
@@ 1 3 -108.872325003841809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3528 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5775 %
||T1||/||T2|| : 0.0595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.037189 |
| 3 3 | 1 1 | 97 | | 0.037189 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.011879
Printed all double excitations greater than 0.199647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2606 %
Double Excitation Contribution (+/-): 7.8718 % / 80.8676 %
||T1||/||T2|| : 0.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.218091 |
| 2 2 | 2 1 | 83 | | 0.069070 |
| 3 3 | 1 1 | 97 | | -0.218091 |
| 3 3 | 2 1 | 98 | | -0.069070 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.854131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9133
Printed all single excitations greater than 0.067114
Printed all double excitations greater than 0.188403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2192 %
Double Excitation Contribution (+/-): 81.8118 % / 11.9690 %
||T1||/||T2|| : 0.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.064875 |
| 2 2 | 1 1 | 82 | | -0.133592 |
| 3 3 | 1 1 | 97 | | -0.133592 |
| 5 5 | 1 2 | 140 | | -0.086976 |
| 5 5 | 2 2 | 141 | | -0.066695 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.848750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8788
Printed all single excitations greater than 0.049877
Printed all double excitations greater than 0.193681
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= 0.477554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310411 8.446726
2 0.479221 13.040270
3 0.481508 13.102499
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= 0.481508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310286 8.443302
2 0.479072 13.036211
3 0.481344 13.098025
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= 0.481344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310291 8.443444
2 0.479077 13.036348
3 0.481349 13.098186
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.868529738643716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3550 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5753 %
||T1||/||T2|| : 0.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.037314 |
| 3 3 | 1 1 | 97 | | 0.037314 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.011916
Printed all double excitations greater than 0.199645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2784 %
Double Excitation Contribution (+/-): 7.7546 % / 79.9671 %
||T1||/||T2|| : 0.3741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.228840 |
| 3 3 | 1 1 | 97 | | -0.228840 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.849328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.070081
Printed all double excitations greater than 0.187320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0541 %
Double Excitation Contribution (+/-): 81.1087 % / 11.8372 %
||T1||/||T2|| : 0.2755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.067000 |
| 2 2 | 1 1 | 82 | | -0.146420 |
| 3 3 | 1 1 | 97 | | -0.146420 |
| 5 5 | 1 2 | 140 | | -0.088249 |
| 5 5 | 2 2 | 141 | | -0.067242 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.845228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8798
Printed all single excitations greater than 0.053119
Printed all double excitations greater than 0.192817
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= 0.479077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310363 8.445408
2 0.479146 13.038231
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.870733022359303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3550 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5753 %
||T1||/||T2|| : 0.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.037317 |
| 3 3 | 1 1 | 97 | | 0.037317 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.011917
Printed all double excitations greater than 0.199645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2783 %
Double Excitation Contribution (+/-): 7.7546 % / 79.9671 %
||T1||/||T2|| : 0.3741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.228840 |
| 3 3 | 1 1 | 97 | | -0.228840 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.849328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.070081
Printed all double excitations greater than 0.187320
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315418 8.582972
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315275 8.579060
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315279 8.579171
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.034600458420684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3590 %
Double Excitation Contribution (+/-): 0.0696 % / 99.5713 %
||T1||/||T2|| : 0.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.037546 |
| 3 3 | 1 1 | 97 | | 0.037546 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.011984
Printed all double excitations greater than 0.199641
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.553072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3536669097 9.6237661612
2 0.4655875149 12.6692807501
3 0.5000989866 13.6083856669
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.996212309394224
@@ 2 2 -108.884291704202710
@@ 2 3 -108.849780232477755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5188 %
Double Excitation Contribution : 78.4812 %
||T1||/||T2|| : 0.5236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.447378 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.645172 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212279 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.504616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.092777
Printed all double excitations greater than 0.177179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0438 %
Double Excitation Contribution : 86.9562 %
||T1||/||T2|| : 0.3873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.075678 |
| 6 5 | 1 2 | 97 | | 0.340937 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.303088 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.761629 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.355547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.072232
Printed all double excitations greater than 0.186501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5082 %
Double Excitation Contribution : 40.4918 %
||T1||/||T2|| : 1.2123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.165974 |
| 6 5 | 1 2 | 97 | | 0.736452 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.157947 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.243095 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.286265 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.333207 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.196153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.154283
Printed all double excitations greater than 0.127266
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= 0.500099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355747 9.680376
2 0.467740 12.727855
3 0.501500 13.646499
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= 0.501500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355686 9.678709
2 0.467690 12.726480
3 0.501482 13.646017
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.848397300550346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0550 %
Double Excitation Contribution : 77.9450 %
||T1||/||T2|| : 0.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.453018 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.643316 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.211643 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.502042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.093925
Printed all double excitations greater than 0.176573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8033 %
Double Excitation Contribution : 86.1967 %
||T1||/||T2|| : 0.4002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.077989 |
| 6 5 | 1 2 | 97 | | 0.351108 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.293826 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.757253 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.361061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.074306
Printed all double excitations greater than 0.185684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0215 %
Double Excitation Contribution : 40.9785 %
||T1||/||T2|| : 1.2001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.171176 |
| 6 5 | 1 2 | 97 | | 0.732154 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.156459 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.254987 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.279364 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.339644 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.194707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.153651
Printed all double excitations greater than 0.128029
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= 0.467690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356968 9.713592
2 0.469008 12.762366
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= 0.469008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356919 9.712252
2 0.468958 12.760997
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.880921198268197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3925 %
Double Excitation Contribution : 77.6075 %
||T1||/||T2|| : 0.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.456539 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.642146 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.211339 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.500361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.094641
Printed all double excitations greater than 0.176190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3117 %
Double Excitation Contribution : 85.6883 %
||T1||/||T2|| : 0.4087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.079194 |
| 6 5 | 1 2 | 97 | | 0.357833 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.287982 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.754216 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.364539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.075662
Printed all double excitations greater than 0.185136
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360865 9.819634
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360735 9.816091
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360739 9.816211
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.989140093468421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4450 %
Double Excitation Contribution : 76.5550 %
||T1||/||T2|| : 0.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.467351 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.638538 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210241 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.495116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.096840
Printed all double excitations greater than 0.174991
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.517030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3423952172 9.3170478063
2 0.3540669434 9.6346516329
3 0.4121841634 11.2161016346
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.007484001880329
@@ 2 2 -108.995812275658878
@@ 2 3 -108.937695055692814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3600 %
Double Excitation Contribution (+/-): 5.6362 % / 65.0038 %
||T1||/||T2|| : 0.6447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | -0.518961 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.441138 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.224824 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.622408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.108370
Printed all double excitations greater than 0.168095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3347 %
Double Excitation Contribution (+/-): 12.3130 % / 27.3523 %
||T1||/||T2|| : 1.2333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.758583 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.350632 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.338045 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.348531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.155351
Printed all double excitations greater than 0.125961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7611 %
Double Excitation Contribution (+/-): 15.6969 % / 15.5420 %
||T1||/||T2|| : 1.4836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.809407 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.111920 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.383553 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.210942 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.264573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.165845
Printed all double excitations greater than 0.111783
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= 0.412184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346492 9.428538
2 0.357503 9.728142
3 0.415380 11.303061
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= 0.415380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346380 9.425473
2 0.357403 9.725426
3 0.415286 11.300510
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.934593117172682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3730 %
Double Excitation Contribution (+/-): 4.5765 % / 60.0505 %
||T1||/||T2|| : 0.7398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | -0.573144 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.408355 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.201661 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.603861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.118950
Printed all double excitations greater than 0.160782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2877 %
Double Excitation Contribution (+/-): 12.4074 % / 29.3048 %
||T1||/||T2|| : 1.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.744318 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.382546 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.339193 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.328833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.152693
Printed all double excitations greater than 0.129170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8429 %
Double Excitation Contribution (+/-): 16.9968 % / 17.1603 %
||T1||/||T2|| : 1.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.791931 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.399170 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.233347 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.279185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.162287
Printed all double excitations greater than 0.116888
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= 0.357403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348433 9.481335
2 0.359169 9.773486
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= 0.359169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348378 9.479850
2 0.359123 9.772223
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.990756638655427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0471 %
Double Excitation Contribution (+/-): 4.0116 % / 56.9413 %
||T1||/||T2|| : 0.8004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | -0.603915 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.388040 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.188176 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.590917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.124975
Printed all double excitations greater than 0.156145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5671 %
Double Excitation Contribution (+/-): 12.5317 % / 30.9012 %
||T1||/||T2|| : 1.1412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.732355 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.400933 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.340817 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.317897 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.134336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.150422
Printed all double excitations greater than 0.131807
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348739 9.489670
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348729 9.489400
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.001150192412879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7941 %
Double Excitation Contribution (+/-): 3.8977 % / 56.3083 %
||T1||/||T2|| : 0.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | -0.609995 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.383771 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.185341 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.588227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.126165
Printed all double excitations greater than 0.155185
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.553072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3536669097 9.6237661612
2 0.4655875149 12.6692807501
3 0.5000989866 13.6083856669
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.996212309394224
@@ 3 2 -108.884291704202695
@@ 3 3 -108.849780232477755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5188 %
Double Excitation Contribution : 78.4812 %
||T1||/||T2|| : 0.5236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.447378 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212279 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.645172 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.504616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.092777
Printed all double excitations greater than 0.177179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0438 %
Double Excitation Contribution : 86.9562 %
||T1||/||T2|| : 0.3873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.075678 |
| 7 5 | 1 2 | 97 | | 0.340937 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.303088 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.355547 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.761629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.072232
Printed all double excitations greater than 0.186501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5082 %
Double Excitation Contribution : 40.4918 %
||T1||/||T2|| : 1.2123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.165974 |
| 7 5 | 1 2 | 97 | | 0.736452 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.286265 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.243095 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.157947 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.196153 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.333207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.154283
Printed all double excitations greater than 0.127266
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= 0.500099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355747 9.680376
2 0.467740 12.727855
3 0.501500 13.646499
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= 0.501500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355686 9.678709
2 0.467690 12.726480
3 0.501482 13.646017
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.848397300550346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0550 %
Double Excitation Contribution : 77.9450 %
||T1||/||T2|| : 0.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.453018 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.211643 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.643316 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.502042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.093925
Printed all double excitations greater than 0.176573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8033 %
Double Excitation Contribution : 86.1967 %
||T1||/||T2|| : 0.4002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.077989 |
| 7 5 | 1 2 | 97 | | 0.351108 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.293826 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.361061 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.757253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.074306
Printed all double excitations greater than 0.185684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0215 %
Double Excitation Contribution : 40.9785 %
||T1||/||T2|| : 1.2001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.171176 |
| 7 5 | 1 2 | 97 | | 0.732154 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.279364 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.254987 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.156459 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.194707 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.339644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.153651
Printed all double excitations greater than 0.128029
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= 0.467690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356968 9.713592
2 0.469008 12.762366
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= 0.469008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356919 9.712252
2 0.468958 12.760997
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.880921198268183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3925 %
Double Excitation Contribution : 77.6075 %
||T1||/||T2|| : 0.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.456539 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.211339 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.642146 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.500361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.094641
Printed all double excitations greater than 0.176190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3117 %
Double Excitation Contribution : 85.6883 %
||T1||/||T2|| : 0.4087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.079194 |
| 7 5 | 1 2 | 97 | | 0.357833 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.287982 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.364539 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.754216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.075662
Printed all double excitations greater than 0.185136
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360865 9.819634
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360735 9.816091
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360739 9.816211
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.989140093468436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4450 %
Double Excitation Contribution : 76.5550 %
||T1||/||T2|| : 0.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.467351 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210241 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.638538 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.495116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.096840
Printed all double excitations greater than 0.174991
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.517030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3423952172 9.3170478063
2 0.3540669434 9.6346516329
3 0.4121841634 11.2161016346
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.007484001880343
@@ 3 2 -108.995812275658878
@@ 3 3 -108.937695055692814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3600 %
Double Excitation Contribution (+/-): 5.6362 % / 65.0038 %
||T1||/||T2|| : 0.6447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.518961 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.441138 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.224824 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.622408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.108370
Printed all double excitations greater than 0.168095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3347 %
Double Excitation Contribution (+/-): 12.3130 % / 27.3523 %
||T1||/||T2|| : 1.2333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.758583 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.348531 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.350632 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.338045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.155351
Printed all double excitations greater than 0.125961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7611 %
Double Excitation Contribution (+/-): 15.6969 % / 15.5420 %
||T1||/||T2|| : 1.4836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.809407 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.210942 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.111920 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.383553 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.264573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.165845
Printed all double excitations greater than 0.111783
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= 0.412184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346492 9.428538
2 0.357503 9.728142
3 0.415380 11.303061
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= 0.415380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346380 9.425473
2 0.357403 9.725426
3 0.415286 11.300510
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.934593117172682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3730 %
Double Excitation Contribution (+/-): 4.5765 % / 60.0505 %
||T1||/||T2|| : 0.7398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.573144 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.408355 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.201661 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.603861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.118950
Printed all double excitations greater than 0.160782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2877 %
Double Excitation Contribution (+/-): 12.4074 % / 29.3048 %
||T1||/||T2|| : 1.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.744318 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.328833 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.382546 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.339193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.152693
Printed all double excitations greater than 0.129170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8429 %
Double Excitation Contribution (+/-): 16.9968 % / 17.1603 %
||T1||/||T2|| : 1.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.791931 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.233347 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.399170 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.279185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.162287
Printed all double excitations greater than 0.116888
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= 0.357403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348433 9.481335
2 0.359169 9.773486
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= 0.359169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348378 9.479850
2 0.359123 9.772223
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.990756638655441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0471 %
Double Excitation Contribution (+/-): 4.0116 % / 56.9413 %
||T1||/||T2|| : 0.8004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.603915 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.388040 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.188176 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.590917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.124975
Printed all double excitations greater than 0.156145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5671 %
Double Excitation Contribution (+/-): 12.5317 % / 30.9012 %
||T1||/||T2|| : 1.1412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.732355 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.317897 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.400933 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.340817 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.134336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.150422
Printed all double excitations greater than 0.131807
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348739 9.489670
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348729 9.489400
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.001150192412879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7941 %
Double Excitation Contribution (+/-): 3.8977 % / 56.3083 %
||T1||/||T2|| : 0.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.609995 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.383771 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.185341 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.588227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.126165
Printed all double excitations greater than 0.155185
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.537112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3747386390 10.1971570853
2 0.4354837707 11.8501162011
3 0.4508752960 12.2689409097
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.975140580014241
@@ 4 2 -108.914395448381327
@@ 4 3 -108.899003923079363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0283 %
Double Excitation Contribution : 99.9717 %
||T1||/||T2|| : 0.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011291 |
| 2 3 | 11 1 | 50 | | 0.003613 |
| 3 2 | 5 1 | 29 | | -0.011291 |
| 3 2 | 11 1 | 35 | | -0.003613 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486383 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486382 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486382 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.003364
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1499 %
Double Excitation Contribution : 99.8501 %
||T1||/||T2|| : 0.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.021790 |
| 2 3 | 2 1 | 41 | | -0.008839 |
| 3 2 | 1 1 | 25 | | -0.021790 |
| 3 2 | 2 1 | 26 | | -0.008839 |
| 4 1 | 1 3 | 17 | | -0.011311 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.304231 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.302684 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.577521 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.302684 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.577521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.007743
Printed all double excitations greater than 0.199850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6813 %
Double Excitation Contribution : 95.3187 %
||T1||/||T2|| : 0.2216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.141076 |
| 2 3 | 2 1 | 41 | | -0.043653 |
| 3 2 | 1 1 | 25 | | -0.141076 |
| 3 2 | 2 1 | 26 | | -0.043653 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.322981 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.599461 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.599461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.043272
Printed all double excitations greater than 0.195263
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= 0.450875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377319 10.267360
2 0.439114 11.948897
3 0.453554 12.341826
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= 0.453554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377240 10.265232
2 0.439006 11.945972
3 0.453473 12.339630
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.896406136868933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0284 %
Double Excitation Contribution : 99.9716 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011310 |
| 2 3 | 11 1 | 50 | | 0.003616 |
| 3 2 | 5 1 | 29 | | -0.011310 |
| 3 2 | 11 1 | 35 | | -0.003616 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486335 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486335 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486335 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.003370
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1441 %
Double Excitation Contribution : 99.8559 %
||T1||/||T2|| : 0.0380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.021500 |
| 2 3 | 2 1 | 41 | | -0.008530 |
| 3 2 | 1 1 | 25 | | -0.021500 |
| 3 2 | 2 1 | 26 | | -0.008530 |
| 4 1 | 1 3 | 17 | | -0.010794 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.287291 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.311234 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.577350 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.311234 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.577350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.007592
Printed all double excitations greater than 0.199856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9985 %
Double Excitation Contribution : 95.0015 %
||T1||/||T2|| : 0.2294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.146081 |
| 3 2 | 1 1 | 25 | | -0.146081 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.317258 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.595875 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.595875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.044715
Printed all double excitations greater than 0.194937
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= 0.439006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377662 10.276708
2 0.439591 11.961876
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= 0.439591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377645 10.276247
2 0.439568 11.961246
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.910311488212926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0284 %
Double Excitation Contribution : 99.9716 %
||T1||/||T2|| : 0.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011307 |
| 2 3 | 11 1 | 50 | | 0.003614 |
| 3 2 | 5 1 | 29 | | -0.011307 |
| 3 2 | 11 1 | 35 | | -0.003614 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486328 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486328 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486328 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.003369
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1424 %
Double Excitation Contribution : 99.8576 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.021367 |
| 2 3 | 2 1 | 41 | | -0.008473 |
| 3 2 | 1 1 | 25 | | -0.021367 |
| 3 2 | 2 1 | 26 | | -0.008473 |
| 4 1 | 1 3 | 17 | | -0.010725 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.284853 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.312628 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.577217 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.312628 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.577217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.007547
Printed all double excitations greater than 0.199858
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379396 10.323886
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379347 10.322561
Converged root to diff. 0.000049 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.970532081628775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0284 %
Double Excitation Contribution : 99.9716 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011323 |
| 2 3 | 11 1 | 50 | | 0.003617 |
| 3 2 | 5 1 | 29 | | -0.011323 |
| 3 2 | 11 1 | 35 | | -0.003617 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486295 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486295 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486295 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.003373
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.550485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3080400560 8.3821963161
2 0.3598738203 9.7926647925
3 0.4504712672 12.2579467279
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.041839163049502
@@ 4 2 -108.990005398715567
@@ 4 3 -108.899407951836409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3533 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5770 %
||T1||/||T2|| : 0.0595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.037221 |
| 3 2 | 1 1 | 25 | | -0.037221 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483834 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480763 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483834 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.011888
Printed all double excitations greater than 0.199646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1674 %
Double Excitation Contribution (+/-): 0.2027 % / 98.6299 %
||T1||/||T2|| : 0.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.071299 |
| 3 2 | 1 1 | 25 | | 0.071299 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.469181 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485363 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.469181 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.485363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.021609
Printed all double excitations greater than 0.198829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7906 %
Double Excitation Contribution (+/-): 2.3044 % / 93.9050 %
||T1||/||T2|| : 0.1985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.124615 |
| 2 3 | 2 1 | 41 | | 0.045374 |
| 3 2 | 1 1 | 25 | | -0.124615 |
| 3 2 | 2 1 | 26 | | -0.045374 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.787001 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.295419 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.295419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.038939
Printed all double excitations greater than 0.196173
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= 0.450471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311261 8.469841
2 0.363639 9.895115
3 0.455152 12.385303
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= 0.455152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311116 8.465892
2 0.363470 9.890509
3 0.454941 12.379585
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= 0.454941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311122 8.466071
2 0.363477 9.890715
3 0.454950 12.379826
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.894928960582249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3553 %
Double Excitation Contribution (+/-): 0.0696 % / 99.5750 %
||T1||/||T2|| : 0.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.037334 |
| 3 2 | 1 1 | 25 | | -0.037334 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483894 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480589 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483894 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.011922
Printed all double excitations greater than 0.199644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1923 %
Double Excitation Contribution (+/-): 0.1994 % / 98.6083 %
||T1||/||T2|| : 0.1098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.072052 |
| 3 2 | 1 1 | 25 | | 0.072052 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.471034 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.484204 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.471034 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.484204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.021838
Printed all double excitations greater than 0.198804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3512 %
Double Excitation Contribution (+/-): 2.4302 % / 93.2186 %
||T1||/||T2|| : 0.2133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.134179 |
| 2 3 | 2 1 | 41 | | 0.047427 |
| 3 2 | 1 1 | 25 | | -0.134179 |
| 3 2 | 2 1 | 26 | | -0.047427 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.774446 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.298221 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.298221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9045
Printed all single excitations greater than 0.041719
Printed all double excitations greater than 0.195600
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= 0.363477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313887 8.541305
2 0.366671 9.977635
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= 0.366671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313793 8.538747
2 0.366563 9.974698
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= 0.366563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313796 8.538834
2 0.366567 9.974796
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.983312198819561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3574 %
Double Excitation Contribution (+/-): 0.0696 % / 99.5730 %
||T1||/||T2|| : 0.0599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.037450 |
| 3 2 | 1 1 | 25 | | -0.037450 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483962 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480424 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483962 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.011956
Printed all double excitations greater than 0.199642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2154 %
Double Excitation Contribution (+/-): 0.1968 % / 98.5878 %
||T1||/||T2|| : 0.1109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.072744 |
| 3 2 | 1 1 | 25 | | 0.072744 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.472579 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483169 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472579 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.483169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.022049
Printed all double excitations greater than 0.198781
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315321 8.580310
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315277 8.579129
Converged root to diff. 0.000043 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.034602012371337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3585 %
Double Excitation Contribution (+/-): 0.0696 % / 99.5718 %
||T1||/||T2|| : 0.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.037514 |
| 3 2 | 1 1 | 25 | | -0.037514 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.484002 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480338 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.484002 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.011975
Printed all double excitations greater than 0.199641
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.559700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2034484411 5.5361136982
2 0.3086194200 8.3979616128
3 0.5267182154 14.3327317310
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.146430777939486
@@ 5 2 -109.041259799038087
@@ 5 3 -108.823161003609101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8074 %
Double Excitation Contribution : 4.1926 %
||T1||/||T2|| : 4.7803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.686464 |
| 7 3 | 1 1 | 101 | | 0.686464 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.054423 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.062617 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.054423 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.062617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3105 %
Double Excitation Contribution : 3.6895 %
||T1||/||T2|| : 5.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.239421 |
| 5 1 | 2 3 | 58 | | -0.306149 |
| 6 2 | 1 1 | 85 | | 0.624541 |
| 7 3 | 1 1 | 101 | | 0.624541 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058541 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5472 %
Double Excitation Contribution : 7.4528 %
||T1||/||T2|| : 3.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.901052 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063653 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076651 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.084511 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.084511 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.059520 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.059520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054600
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= 0.526718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204392 5.561799
2 0.311320 8.471460
3 0.527404 14.351400
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= 0.527404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204374 5.561302
2 0.311271 8.470122
3 0.527392 14.351061
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.822487427206184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8022 %
Double Excitation Contribution : 4.1978 %
||T1||/||T2|| : 4.7773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.686405 |
| 7 3 | 1 1 | 101 | | 0.686405 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.054257 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.062505 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.054257 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.062505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2928 %
Double Excitation Contribution : 3.7072 %
||T1||/||T2|| : 5.0965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.243468 |
| 5 1 | 2 3 | 58 | | -0.309012 |
| 6 2 | 1 1 | 85 | | 0.622870 |
| 7 3 | 1 1 | 101 | | 0.622870 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058462 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5729 %
Double Excitation Contribution : 7.4271 %
||T1||/||T2|| : 3.5305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.900588 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063562 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076520 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.084338 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.084338 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.059402 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.059402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.192430
Printed all double excitations greater than 0.054505
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= 0.311271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209658 5.705084
2 0.325405 8.854708
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= 0.325405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209353 5.696778
2 0.324633 8.833721
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= 0.324633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209369 5.697213
2 0.324671 8.834759
Converged root to diff. -0.000038 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.025207786976708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7777 %
Double Excitation Contribution : 4.2223 %
||T1||/||T2|| : 4.7627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.686102 |
| 7 3 | 1 1 | 101 | | 0.686102 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.053342 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.061890 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053342 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.061890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2002 %
Double Excitation Contribution : 3.7998 %
||T1||/||T2|| : 5.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.265012 |
| 5 1 | 2 3 | 58 | | -0.323438 |
| 6 2 | 1 1 | 85 | | 0.613809 |
| 7 3 | 1 1 | 101 | | 0.613809 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.057928 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.057928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038986
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211717 5.761122
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211674 5.759954
Converged root to diff. 0.000043 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.138204794315726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7681 %
Double Excitation Contribution : 4.2319 %
||T1||/||T2|| : 4.7571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.685968 |
| 7 3 | 1 1 | 101 | | 0.685968 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.052892 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.061570 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.052892 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.061570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041143
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.438381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1012752692 2.7558402625
2 0.1485889025 4.0433097164
3 0.4311318695 11.7316949474
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.248603949810871
@@ 5 2 -109.201290316516165
@@ 5 3 -108.918747349510852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3275 %
Double Excitation Contribution (+/-): 0.1677 % / 0.5048 %
||T1||/||T2|| : 12.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.691420 |
| 7 3 | 1 1 | 101 | | 0.691420 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003409 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005684 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006013 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005007 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005684 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006013 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005007 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003409 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004790 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008323 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003282 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004404 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004753 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004069 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003498 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003867 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010612 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003919 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003285 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004753 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004069 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003498 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003867 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003919 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003285 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003676 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003461 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003519 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004089 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008323 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008074 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003282 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004609 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004404 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010612 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004790 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007100 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005359 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004178 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011030 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004627 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004087 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006257 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011030 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006257 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005576 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003378 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004776 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003532 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003365 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003761 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006258 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004196 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004223 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005576 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003766 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003378 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013130 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004032 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003755 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006385 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003667 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004075 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004084 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007885 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004827 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011202 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007200 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006922 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003416 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003933 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003822 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011202 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007200 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003599 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003838 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004178 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011030 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006257 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011030 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004627 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004087 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006257 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004776 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003532 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003365 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003761 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006258 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005576 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003378 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004196 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004223 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005576 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003766 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003378 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011202 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007200 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003667 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003755 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006385 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004075 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006922 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003416 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003822 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007200 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013130 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004032 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004084 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007885 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004827 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011202 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003599 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003838 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004089 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008074 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004609 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007100 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005359 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003676 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003461 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2909 %
Double Excitation Contribution (+/-): 0.1118 % / 0.5973 %
||T1||/||T2|| : 11.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.694843 |
| 7 3 | 1 1 | 101 | | -0.694843 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005585 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005744 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004876 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005585 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005744 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004876 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004301 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008970 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.011608 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007138 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004750 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004893 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009882 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006870 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003936 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004816 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003891 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004296 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004400 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009750 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003755 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003393 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004893 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003936 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003755 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003393 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004816 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004296 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004400 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005347 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008970 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004295 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.011608 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004009 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007138 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004750 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009750 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004301 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009882 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006870 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003891 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004205 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011090 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004618 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004110 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006266 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003529 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004054 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003622 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003515 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003584 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005917 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004413 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003985 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005049 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003689 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013153 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003938 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006017 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003536 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003400 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003570 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004828 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004906 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.008069 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004898 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003409 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011035 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007107 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003506 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003398 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003812 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004205 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003529 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011090 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004618 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004110 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006266 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004054 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003622 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003515 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003584 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005917 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004413 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003985 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005049 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003689 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003506 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003536 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003570 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006017 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003400 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004828 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003409 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007107 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013153 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003938 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004906 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.008069 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004898 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011035 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003398 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003812 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005322 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005763 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003412 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007408 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005746 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004959 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006341 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004289 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005322 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005763 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003412 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005347 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007408 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004295 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004009 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005746 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004959 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006341 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1649 %
Double Excitation Contribution (+/-): 0.2799 % / 1.5553 %
||T1||/||T2|| : 7.3138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.799136 |
| 5 1 | 2 3 | 58 | | 0.527884 |
| 5 1 | 3 3 | 59 | | 0.232911 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036185 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036185 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033410 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027093
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= 0.431132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101329 2.757306
2 0.148713 4.046694
3 0.431171 11.732762
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.918708140473598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3275 %
Double Excitation Contribution (+/-): 0.1677 % / 0.5048 %
||T1||/||T2|| : 12.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.691420 |
| 7 3 | 1 1 | 101 | | 0.691420 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003409 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005683 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006013 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005007 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005683 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006013 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005007 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003409 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004790 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008323 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003282 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004404 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004753 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004069 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003498 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003867 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010612 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003919 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003285 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004753 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004069 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003498 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003867 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003919 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003285 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003676 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003461 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003519 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004089 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008323 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008074 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003282 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004609 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004404 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010612 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004790 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007100 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005359 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004178 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011030 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004627 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004087 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006257 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011030 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006257 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005576 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003379 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004776 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003532 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003365 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003761 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006258 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004196 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004223 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005576 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003766 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003379 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013131 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004032 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003755 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006385 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003667 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004075 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004084 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007885 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004827 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011202 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007200 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006922 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003416 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003933 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003822 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011202 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007200 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003599 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003838 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004178 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011030 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006257 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011030 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004627 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004087 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006257 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004776 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003532 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003365 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003761 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006258 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005576 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003379 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004196 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004223 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005576 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003766 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003379 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011202 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007200 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003667 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003755 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006385 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004075 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006922 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003416 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003822 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007200 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013131 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004032 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004084 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007885 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004827 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011202 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003599 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003838 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004089 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008074 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004609 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007100 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005359 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003676 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003461 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2909 %
Double Excitation Contribution (+/-): 0.1118 % / 0.5973 %
||T1||/||T2|| : 11.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.694843 |
| 7 3 | 1 1 | 101 | | -0.694843 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005585 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005744 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004876 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005585 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005744 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004876 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004301 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008970 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.011608 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007138 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004750 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004893 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009882 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006870 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003936 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004816 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003891 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004296 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004400 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009750 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003755 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003393 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004893 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003936 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003755 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003393 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004816 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004296 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004400 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005347 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008970 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004295 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.011608 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004009 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007138 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004750 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009750 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004301 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009882 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006870 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003891 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004205 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011090 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004618 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004110 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006266 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003529 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004054 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003622 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003515 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003584 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005917 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004413 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003985 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005049 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003689 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013153 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003938 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006017 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003536 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003400 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003570 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004828 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004906 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.008069 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004898 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003409 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011035 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007107 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003506 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003398 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003812 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004205 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003529 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011090 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004618 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004110 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006266 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004054 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003622 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003515 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003584 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005917 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004413 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003985 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005049 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003689 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003506 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003536 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003570 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006017 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003400 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004828 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003409 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007107 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013153 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003938 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004906 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.008069 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004898 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011035 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003398 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003812 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005322 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005763 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003412 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007408 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005746 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004959 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006341 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004289 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005322 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005763 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003412 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005347 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007408 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004295 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004009 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005746 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004959 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006341 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1649 %
Double Excitation Contribution (+/-): 0.2799 % / 1.5553 %
||T1||/||T2|| : 7.3138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.799136 |
| 5 1 | 2 3 | 58 | | 0.527884 |
| 5 1 | 3 3 | 59 | | 0.232911 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036185 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036185 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033410 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027093
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= 0.148713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103353 2.812383
2 0.152984 4.162894
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= 0.152984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103330 2.811743
2 0.152931 4.161467
Converged root to diff. 0.000052 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.196948108115450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3336 %
Double Excitation Contribution (+/-): 0.1670 % / 0.4993 %
||T1||/||T2|| : 12.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.691165 |
| 7 3 | 1 1 | 101 | | 0.691165 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003440 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005714 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006030 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005029 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005714 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006030 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005029 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003440 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004720 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008163 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004326 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004581 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004046 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003497 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003732 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010471 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003867 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004581 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004046 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003497 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003732 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003867 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003650 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003419 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003487 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004219 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008163 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008157 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004697 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004326 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003283 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010471 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004720 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006995 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005300 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004175 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010972 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004610 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004080 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006247 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010972 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006247 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005544 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003383 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004737 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003485 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003352 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003762 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006246 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004152 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004156 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005544 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003758 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003383 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012955 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003992 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003770 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006383 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003671 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004083 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003881 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007761 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004778 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011149 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007190 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006891 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003404 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003928 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003815 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011149 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007190 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003601 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003831 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004175 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010972 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006247 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010972 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004610 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004080 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006247 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004737 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003485 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003352 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003762 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006246 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005544 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003383 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004152 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004156 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005544 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003758 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003383 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011149 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007190 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003671 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003770 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006383 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004083 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006891 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003404 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003928 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003815 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007190 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012955 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003992 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003881 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007761 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004778 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011149 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003601 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003831 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004219 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008157 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004697 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003283 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006995 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005300 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003650 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003419 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2911 %
Double Excitation Contribution (+/-): 0.1100 % / 0.5990 %
||T1||/||T2|| : 11.8346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.694588 |
| 7 3 | 1 1 | 101 | | -0.694588 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005634 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005782 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004917 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005634 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005782 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004917 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004220 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009530 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012047 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007509 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004905 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004699 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009841 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006847 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003905 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004811 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003878 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004261 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004369 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009605 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003704 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004699 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003905 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003704 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004811 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004261 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004369 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005109 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009530 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004201 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012047 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003887 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007509 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004905 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009605 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004220 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009841 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006847 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003878 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004207 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011032 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004610 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004109 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006259 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003542 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004035 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003576 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003507 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003589 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005912 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004387 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003943 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005011 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003690 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013040 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003914 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006041 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003560 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003431 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003570 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004833 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004610 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007968 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004869 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003403 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010975 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007096 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003502 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003401 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003806 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004207 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003542 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011032 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004610 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004109 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006259 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004035 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003576 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003507 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003589 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005912 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004387 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003943 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005011 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003690 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003502 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003560 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003570 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006041 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003431 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004833 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003403 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007096 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013040 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003914 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004610 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.007968 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004869 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010975 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003401 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003806 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005300 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005740 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003407 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007321 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005738 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004934 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006314 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004282 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005300 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005740 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003407 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005109 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007321 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004201 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003887 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005738 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004934 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006314 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003368
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103631 2.819949
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103630 2.819906
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.246249582917599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3346 %
Double Excitation Contribution (+/-): 0.1669 % / 0.4985 %
||T1||/||T2|| : 12.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.691134 |
| 7 3 | 1 1 | 101 | | 0.691134 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003444 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005716 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006032 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005031 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005716 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006032 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005031 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003444 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004709 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008140 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004314 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004559 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004043 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003496 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003713 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010450 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003860 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004559 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004043 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003496 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003713 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003860 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003645 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003412 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003481 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004233 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008140 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008168 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004707 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004314 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003289 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010450 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004709 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006977 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005289 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004175 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010963 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004607 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004080 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006245 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010963 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006245 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005539 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003384 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004730 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003480 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003349 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003762 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006244 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004142 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004146 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005539 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003757 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003384 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012928 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003986 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003770 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006383 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003671 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004083 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003855 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007744 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004770 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011141 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007188 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006885 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003402 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003927 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003813 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011141 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007188 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003601 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003830 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004175 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010963 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006245 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010963 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004607 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004080 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006245 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004730 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003480 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003349 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003762 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006244 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005539 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003384 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004142 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004146 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005539 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003757 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003384 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011141 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007188 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003671 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003770 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006383 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004083 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006885 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003402 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003927 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003813 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007188 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012928 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003986 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003855 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007744 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004770 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011141 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003601 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003830 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004233 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008168 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004707 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003289 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006977 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005289 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003645 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003412 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003263
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.644957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2117426388 5.7618102988
2 0.4619288120 12.5697223808
3 0.5974779136 16.2582010636
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.138136580228419
@@ 6 2 -108.887950407065915
@@ 6 3 -108.752401305470528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2770 %
Double Excitation Contribution : 6.7230 %
||T1||/||T2|| : 3.7248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.954874 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070245 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085949 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.142490 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193160
Printed all double excitations greater than 0.051857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2632 %
Double Excitation Contribution : 5.7368 %
||T1||/||T2|| : 4.0535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.847943 |
| 5 2 | 2 1 | 50 | | 0.411495 |
| 5 2 | 3 1 | 51 | | 0.202001 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.106655 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5099 %
Double Excitation Contribution : 66.4901 %
||T1||/||T2|| : 0.7099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.155315 |
| 6 1 | 1 2 | 17 | | -0.525473 |
| 6 1 | 1 3 | 33 | | 0.117899 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.221911 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.595448 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.429848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.115775
Printed all double excitations greater than 0.163083
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= 0.597478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212499 5.782379
2 0.463068 12.600716
3 0.599663 16.317664
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= 0.599663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212466 5.781494
2 0.463020 12.599408
3 0.599565 16.314997
Converged root to diff. 0.000098 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.750314101403518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2906 %
Double Excitation Contribution : 6.7094 %
||T1||/||T2|| : 3.7289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.954903 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070077 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085909 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.142430 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193174
Printed all double excitations greater than 0.051805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3007 %
Double Excitation Contribution : 5.6993 %
||T1||/||T2|| : 4.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.847636 |
| 5 2 | 2 1 | 50 | | 0.412348 |
| 5 2 | 3 1 | 51 | | 0.202448 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.105649 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8451 %
Double Excitation Contribution : 66.1549 %
||T1||/||T2|| : 0.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.153950 |
| 6 1 | 1 2 | 17 | | -0.528747 |
| 6 1 | 1 3 | 33 | | 0.118638 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.220310 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.593524 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.429356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.116353
Printed all double excitations greater than 0.162671
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= 0.463020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214413 5.834482
2 0.465937 12.678791
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= 0.465937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214377 5.833494
2 0.465882 12.677306
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.883996788122275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3327 %
Double Excitation Contribution : 6.6673 %
||T1||/||T2|| : 3.7415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.955020 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.069622 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085718 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.142158 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193218
Printed all double excitations greater than 0.051642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3960 %
Double Excitation Contribution : 5.6040 %
||T1||/||T2|| : 4.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.846817 |
| 5 2 | 2 1 | 50 | | 0.414629 |
| 5 2 | 3 1 | 51 | | 0.203527 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.103079 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.055854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047345
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217297 5.912964
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217267 5.912125
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.132612602999373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4087 %
Double Excitation Contribution : 6.5913 %
||T1||/||T2|| : 3.7645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.955266 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.068909 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085248 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.141526 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193296
Printed all double excitations greater than 0.051347
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.635768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704590935 4.6384278862
2 0.4234859099 11.5236378018
3 0.5722270038 15.5710888551
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.179420125526661
@@ 6 2 -108.926393309156964
@@ 6 3 -108.777652215280099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5107 %
Double Excitation Contribution (+/-): 0.2615 % / 1.2278 %
||T1||/||T2|| : 8.1331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.978808 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026877 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051805 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7425 %
Double Excitation Contribution (+/-): 0.1709 % / 1.0867 %
||T1||/||T2|| : 8.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.820579 |
| 5 2 | 2 1 | 50 | | 0.488651 |
| 5 2 | 3 1 | 51 | | 0.243530 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040752 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.030129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0582 %
Double Excitation Contribution (+/-): 13.7497 % / 70.1921 %
||T1||/||T2|| : 0.4374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.153657 |
| 6 1 | 1 2 | 17 | | -0.339108 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.535382 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.349830 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.577417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.080145
Printed all double excitations greater than 0.183239
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= 0.572227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171436 4.665013
2 0.424782 11.558909
3 0.575442 15.658564
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= 0.575442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171394 4.663865
2 0.424725 11.557362
3 0.575287 15.654356
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= 0.575287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171396 4.663920
2 0.424728 11.557437
3 0.575294 15.654546
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.774585219025624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5146 %
Double Excitation Contribution (+/-): 0.2602 % / 1.2252 %
||T1||/||T2|| : 8.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.978756 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026824 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051752 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7530 %
Double Excitation Contribution (+/-): 0.1700 % / 1.0770 %
||T1||/||T2|| : 8.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.819743 |
| 5 2 | 2 1 | 50 | | 0.489785 |
| 5 2 | 3 1 | 51 | | 0.244081 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040238 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.029919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9040 %
Double Excitation Contribution (+/-): 13.4271 % / 69.6690 %
||T1||/||T2|| : 0.4510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.155155 |
| 6 1 | 1 2 | 17 | | -0.349454 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.530181 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.345555 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.577927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.082229
Printed all double excitations greater than 0.182314
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= 0.424728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173416 4.718880
2 0.427413 11.630487
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= 0.427413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173387 4.718106
2 0.427373 11.629418
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.922505941719905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5236 %
Double Excitation Contribution (+/-): 0.2573 % / 1.2190 %
||T1||/||T2|| : 8.1690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.978655 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026714 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051608 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7744 %
Double Excitation Contribution (+/-): 0.1683 % / 1.0573 %
||T1||/||T2|| : 8.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.818000 |
| 5 2 | 2 1 | 50 | | 0.492152 |
| 5 2 | 3 1 | 51 | | 0.245153 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.039189 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.029451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176118 4.792415
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176096 4.791826
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.173782851202589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5395 %
Double Excitation Contribution (+/-): 0.2529 % / 1.2076 %
||T1||/||T2|| : 8.2140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.978542 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026546 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051300 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024170
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.644957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2117426388 5.7618102988
2 0.4619288120 12.5697223808
3 0.5974779136 16.2582010636
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.138136580228419
@@ 7 2 -108.887950407065915
@@ 7 3 -108.752401305470542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2770 %
Double Excitation Contribution : 6.7230 %
||T1||/||T2|| : 3.7248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.954874 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070245 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.142490 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085949 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193160
Printed all double excitations greater than 0.051857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2632 %
Double Excitation Contribution : 5.7368 %
||T1||/||T2|| : 4.0535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.847943 |
| 5 3 | 2 1 | 58 | | 0.411495 |
| 5 3 | 3 1 | 59 | | 0.202001 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.106655 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5099 %
Double Excitation Contribution : 66.4901 %
||T1||/||T2|| : 0.7099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.155315 |
| 7 1 | 1 2 | 17 | | -0.525473 |
| 7 1 | 1 3 | 33 | | 0.117899 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.595448 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.221911 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.429848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.115775
Printed all double excitations greater than 0.163083
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= 0.597478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212499 5.782379
2 0.463068 12.600716
3 0.599663 16.317664
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= 0.599663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212466 5.781494
2 0.463020 12.599408
3 0.599565 16.314997
Converged root to diff. 0.000098 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.750314101403532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2906 %
Double Excitation Contribution : 6.7094 %
||T1||/||T2|| : 3.7289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.954903 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070077 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.142430 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085909 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193174
Printed all double excitations greater than 0.051805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3007 %
Double Excitation Contribution : 5.6993 %
||T1||/||T2|| : 4.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.847636 |
| 5 3 | 2 1 | 58 | | 0.412348 |
| 5 3 | 3 1 | 59 | | 0.202448 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.105649 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8451 %
Double Excitation Contribution : 66.1549 %
||T1||/||T2|| : 0.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.153950 |
| 7 1 | 1 2 | 17 | | -0.528747 |
| 7 1 | 1 3 | 33 | | 0.118638 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.593524 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.220310 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.429356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.116353
Printed all double excitations greater than 0.162671
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= 0.463020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214413 5.834482
2 0.465937 12.678791
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= 0.465937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214377 5.833494
2 0.465882 12.677306
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.883996788122289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3327 %
Double Excitation Contribution : 6.6673 %
||T1||/||T2|| : 3.7415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.955020 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.069622 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.142158 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085718 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193218
Printed all double excitations greater than 0.051642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3960 %
Double Excitation Contribution : 5.6040 %
||T1||/||T2|| : 4.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.846817 |
| 5 3 | 2 1 | 58 | | 0.414629 |
| 5 3 | 3 1 | 59 | | 0.203527 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.103079 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.055854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047345
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217297 5.912964
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217267 5.912125
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.132612602999387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4087 %
Double Excitation Contribution : 6.5913 %
||T1||/||T2|| : 3.7645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.955266 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.068909 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.141526 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085248 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193296
Printed all double excitations greater than 0.051347
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.635768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704590935 4.6384278862
2 0.4234859099 11.5236378018
3 0.5722270038 15.5710888551
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.179420125526661
@@ 7 2 -108.926393309156978
@@ 7 3 -108.777652215280114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5107 %
Double Excitation Contribution (+/-): 0.2615 % / 1.2278 %
||T1||/||T2|| : 8.1331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.978808 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026877 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028226 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7425 %
Double Excitation Contribution (+/-): 0.1709 % / 1.0867 %
||T1||/||T2|| : 8.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.820579 |
| 5 3 | 2 1 | 58 | | 0.488651 |
| 5 3 | 3 1 | 59 | | 0.243530 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040752 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.030129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0582 %
Double Excitation Contribution (+/-): 13.7497 % / 70.1921 %
||T1||/||T2|| : 0.4374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.153657 |
| 7 1 | 1 2 | 17 | | -0.339108 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.535382 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.349830 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.577417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.080145
Printed all double excitations greater than 0.183239
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= 0.572227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171436 4.665013
2 0.424782 11.558909
3 0.575442 15.658564
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= 0.575442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171394 4.663865
2 0.424725 11.557362
3 0.575287 15.654356
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= 0.575287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171396 4.663920
2 0.424728 11.557437
3 0.575294 15.654546
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.774585219025639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5146 %
Double Excitation Contribution (+/-): 0.2602 % / 1.2252 %
||T1||/||T2|| : 8.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.978756 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026824 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028425 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7530 %
Double Excitation Contribution (+/-): 0.1700 % / 1.0770 %
||T1||/||T2|| : 8.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.819743 |
| 5 3 | 2 1 | 58 | | 0.489785 |
| 5 3 | 3 1 | 59 | | 0.244081 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040238 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.029919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9040 %
Double Excitation Contribution (+/-): 13.4271 % / 69.6690 %
||T1||/||T2|| : 0.4510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.155155 |
| 7 1 | 1 2 | 17 | | -0.349454 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.530181 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.345555 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.577927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.082229
Printed all double excitations greater than 0.182314
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= 0.424728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173416 4.718880
2 0.427413 11.630487
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= 0.427413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173387 4.718106
2 0.427373 11.629418
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.922505941719905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5236 %
Double Excitation Contribution (+/-): 0.2573 % / 1.2190 %
||T1||/||T2|| : 8.1690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.978655 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026714 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028804 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7744 %
Double Excitation Contribution (+/-): 0.1683 % / 1.0573 %
||T1||/||T2|| : 8.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.818000 |
| 5 3 | 2 1 | 58 | | 0.492152 |
| 5 3 | 3 1 | 59 | | 0.245153 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.039189 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.029451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176118 4.792415
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176096 4.791826
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.173782851202603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5395 %
Double Excitation Contribution (+/-): 0.2529 % / 1.2076 %
||T1||/||T2|| : 8.2140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.978542 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026546 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029216 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024170
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.727806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1781089485 4.8465910275
2 0.1978569188 5.3839606352
3 0.6960096306 18.9393854709
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.171770270608064
@@ 8 2 -109.152022300288422
@@ 8 3 -108.653869588502943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3224 %
Double Excitation Contribution : 2.6776 %
||T1||/||T2|| : 6.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690834 |
| 7 2 | 1 1 | 25 | | -0.690834 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009232 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010344 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008455 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009232 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010344 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008455 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011465 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007579 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009790 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007598 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011319 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006548 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022618 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012400 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011666 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.011075 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017338 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.019165 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012915 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.006842 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.011075 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012479 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008573 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011319 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006548 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017338 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.019165 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012915 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.006842 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.011075 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022618 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012400 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011666 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.011075 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012479 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008573 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009790 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007598 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011465 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007579 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008331 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021517 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012201 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021517 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012201 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007557 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007596 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007409 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011634 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010342 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010342 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007047 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007047 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009585 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009585 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022179 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022179 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014284 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014284 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006606 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008021 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008331 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021517 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012201 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021517 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012201 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010342 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007557 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007596 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007409 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011634 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010342 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022179 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009585 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007047 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007047 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009585 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014284 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014284 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022179 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006606 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008021 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011319 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.006548 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008476 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.011075 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013330 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008917 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015005 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008899 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.008022 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011103 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012479 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008573 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007527 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006840 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006813 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015242 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.011075 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007802 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011319 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.006548 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015242 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.011075 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.008022 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011103 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012479 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008476 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.011075 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008573 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007527 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006840 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015005 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008899 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007802 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013330 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008917 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.006545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8410 %
Double Excitation Contribution : 4.1590 %
||T1||/||T2|| : 4.8004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.686821 |
| 7 2 | 1 1 | 25 | | 0.686821 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055388 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.063232 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055388 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.063232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195797
Printed all double excitations greater than 0.040787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7542 %
Double Excitation Contribution : 18.2458 %
||T1||/||T2|| : 2.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.630739 |
| 7 2 | 2 1 | 26 | | 0.630754 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.099223 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.109749 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.109751 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.099222 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.099102 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.099103 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.150904 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.104679 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.104677 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.150902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.180836
Printed all double excitations greater than 0.085430
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= 0.696010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179314 4.879394
2 0.199029 5.415862
3 0.696842 18.962041
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= 0.696842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179285 4.878601
2 0.199001 5.415082
3 0.696822 18.961505
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.653056727481996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3116 %
Double Excitation Contribution : 2.6884 %
||T1||/||T2|| : 6.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690745 |
| 7 2 | 1 1 | 25 | | -0.690745 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009260 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010365 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008479 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009260 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010365 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008479 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011495 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007593 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009811 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007609 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011318 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022847 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012591 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011806 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.011067 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017523 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.019331 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013038 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.006894 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.011067 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012477 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008572 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011318 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017523 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.019331 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013038 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.006894 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.011067 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022847 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012591 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011806 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.011067 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012477 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008572 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009811 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007609 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011495 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007593 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008333 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021513 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012202 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021513 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012202 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007555 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007577 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007414 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011636 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010341 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010341 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007058 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007058 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009602 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009602 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022175 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022175 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014285 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014285 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006613 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008020 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008333 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021513 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012202 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021513 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012202 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010341 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007555 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007577 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007414 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011636 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010341 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022175 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009602 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007058 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007058 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009602 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014285 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014285 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022175 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006613 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008020 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011318 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008679 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.011067 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013326 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008913 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015010 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008897 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.007923 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010999 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012477 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008572 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007509 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006826 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006822 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015419 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.011067 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007796 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011318 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015418 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.011067 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.007923 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.010999 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012477 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008679 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.011067 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008572 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007509 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006826 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015010 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008897 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007796 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013326 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008913 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.006559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8336 %
Double Excitation Contribution : 4.1664 %
||T1||/||T2|| : 4.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.686747 |
| 7 2 | 1 1 | 25 | | 0.686747 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055198 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.063104 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055198 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.063104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195789
Printed all double excitations greater than 0.040824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9080 %
Double Excitation Contribution : 18.0920 %
||T1||/||T2|| : 2.1277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.631290 |
| 7 2 | 2 1 | 26 | | 0.631299 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.099045 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.109499 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.109500 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.099044 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.097959 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.097960 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.150238 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.104246 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.104245 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.150236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.181006
Printed all double excitations greater than 0.085069
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= 0.199001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192353 5.234200
2 0.211915 5.766493
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= 0.211915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192109 5.227564
2 0.211671 5.759855
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= 0.211671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192114 5.227685
2 0.211675 5.759977
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.138203957247384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2019 %
Double Excitation Contribution : 2.7981 %
||T1||/||T2|| : 5.8939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689800 |
| 7 2 | 1 1 | 25 | | -0.689800 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009557 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010603 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008738 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009557 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010603 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008738 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011821 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007736 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009988 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007713 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011284 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025182 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014413 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013199 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.006726 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010987 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.019297 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020884 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014242 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007401 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010987 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012430 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008552 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011284 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.019297 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020884 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014242 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007401 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010987 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025182 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014413 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013199 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.006726 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010987 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012430 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008552 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009988 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007713 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011821 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007736 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008352 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021429 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012205 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021429 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012205 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007497 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007358 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007439 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011636 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010290 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010290 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007135 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007135 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009737 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009737 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022088 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022088 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014287 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014287 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008015 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008352 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021429 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012205 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021429 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012205 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010290 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007497 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007358 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007439 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011636 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010290 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022088 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009737 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007135 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007135 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009737 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014287 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014287 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022088 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008015 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011284 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009138 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010623 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010987 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013199 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008842 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015032 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008864 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.006874 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009877 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012430 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008552 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007306 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006905 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017094 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006878 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010987 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007718 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011284 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017094 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006878 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010987 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.006874 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009877 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012430 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009138 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010623 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010987 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008552 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007306 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015032 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008864 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007718 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013199 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008842 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.006691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7682 %
Double Excitation Contribution : 4.2318 %
||T1||/||T2|| : 4.7571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.685965 |
| 7 2 | 1 1 | 25 | | 0.685965 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052896 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.061578 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052896 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.061578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041143
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192483 5.237718
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192476 5.237539
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.157403199319774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1991 %
Double Excitation Contribution : 2.8009 %
||T1||/||T2|| : 5.8909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689778 |
| 7 2 | 1 1 | 25 | | -0.689778 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009566 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010614 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008745 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009566 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010614 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008745 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011825 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007739 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009989 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007715 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011282 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025233 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014463 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013236 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.006745 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010985 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.019336 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020927 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014274 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007416 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010985 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012428 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008551 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011282 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.019336 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020927 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014274 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007416 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010985 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025233 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014463 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013236 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.006745 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010985 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012428 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008551 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009989 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007715 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011825 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007739 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008353 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021426 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012205 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021426 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012205 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007495 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007355 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007440 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011635 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010289 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010289 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007134 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007134 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009737 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009737 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022086 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022086 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014287 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014287 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008014 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008353 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021426 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012205 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021426 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012205 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010289 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007495 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007355 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007440 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011635 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010289 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022086 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009737 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007134 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007134 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009737 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014287 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014287 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022086 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008014 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011282 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009201 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010672 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010985 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013190 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008839 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015026 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008863 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.006850 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009851 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012428 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008551 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007303 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006904 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017136 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006920 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010985 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007717 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011282 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017136 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006920 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010985 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.006850 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009851 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012428 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009201 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010672 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010985 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008551 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007303 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015026 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008863 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007717 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013190 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008839 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.006694
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.726727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1421639354 3.8684774677
2 0.1712864983 4.6609427158
3 0.6344954162 17.2654985499
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.207715283633064
@@ 8 2 -109.178592720737896
@@ 8 3 -108.715383802850070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2928 %
Double Excitation Contribution (+/-): 0.1144 % / 0.5928 %
||T1||/||T2|| : 11.8489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695214 |
| 7 2 | 1 1 | 25 | | 0.695214 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005508 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005682 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004813 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005508 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005682 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004813 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005776 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004009 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005550 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005441 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004036 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012425 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.007788 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006910 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003408 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005702 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012425 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004431 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007788 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004173 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006910 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003408 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005550 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.005441 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004036 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005776 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004009 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004200 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011152 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006272 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003506 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004624 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004108 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004070 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003683 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003521 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003574 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005918 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005089 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004439 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004031 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003681 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013271 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003959 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005975 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003493 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003558 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004809 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003509 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005330 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.008182 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004924 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004986 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003415 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011099 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007116 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003392 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003816 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004200 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003506 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004624 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004108 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011152 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006272 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005089 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004070 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003683 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003521 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003574 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005918 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004439 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004031 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003681 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011099 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003493 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005975 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004809 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003558 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003415 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003509 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007116 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013271 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003959 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005330 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.008182 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004924 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004986 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003392 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003816 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005345 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005786 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003415 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003838 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005759 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003897 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007235 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004336 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005172 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006369 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004295 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003823 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003448 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003383 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005009 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004680 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003972 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005345 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005786 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003415 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005009 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004680 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005172 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006369 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005702 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004431 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003838 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004173 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005759 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004295 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003823 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003448 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007235 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004336 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003972 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003897 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7895 %
Double Excitation Contribution (+/-): 0.1357 % / 1.0748 %
||T1||/||T2|| : 9.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.695537 |
| 7 2 | 1 1 | 25 | | 0.695537 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.028819 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.032212 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.028819 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.032212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6238 %
Double Excitation Contribution (+/-): 0.7674 % / 96.6088 %
||T1||/||T2|| : 0.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.054803 |
| 6 3 | 2 1 | 42 | | -0.041506 |
| 7 2 | 2 1 | 26 | | -0.041506 |
| 8 1 | 1 3 | 17 | | -0.128560 |
| 8 1 | 2 3 | 18 | | 0.048324 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673158 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.032396
Printed all double excitations greater than 0.197359
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= 0.634495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144533 3.932935
2 0.173937 4.733077
3 0.638717 17.380363
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= 0.638717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144436 3.930303
2 0.173832 4.730205
3 0.638529 17.375270
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= 0.638529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144440 3.930420
2 0.173837 4.730333
3 0.638537 17.375486
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.711341830692490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2919 %
Double Excitation Contribution (+/-): 0.1135 % / 0.5947 %
||T1||/||T2|| : 11.8412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695078 |
| 7 2 | 1 1 | 25 | | 0.695078 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005537 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005705 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004836 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005537 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005705 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004836 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005779 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004012 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005721 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005591 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004137 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012540 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.007910 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006998 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003448 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005576 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012540 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004380 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007910 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004115 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006998 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003448 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005721 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.005591 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004137 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005779 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004012 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004202 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011131 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006270 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003515 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004623 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004109 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004066 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003662 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003519 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003578 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005919 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005076 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004431 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004016 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003684 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013231 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003952 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005991 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003510 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003564 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003369 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004818 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003508 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005175 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.008141 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004915 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004978 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003414 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011078 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007114 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003396 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003815 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004202 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003515 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004623 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004109 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011131 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006270 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005076 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004066 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003662 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003519 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003578 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005919 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004431 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004016 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003684 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011078 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003510 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005991 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003369 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004818 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003564 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003414 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003508 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007114 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013231 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003952 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005175 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.008141 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004915 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004978 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003396 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003815 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005338 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005779 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003414 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003986 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005754 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003883 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007210 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004321 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005072 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006361 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004293 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003800 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003429 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003383 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004794 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004828 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003960 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005338 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005779 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003414 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004794 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004828 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005072 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006361 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005576 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004380 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003986 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004115 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005754 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004293 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003800 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003429 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007210 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004321 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003960 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003883 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7942 %
Double Excitation Contribution (+/-): 0.1348 % / 1.0709 %
||T1||/||T2|| : 9.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.695427 |
| 7 2 | 1 1 | 25 | | 0.695427 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.028444 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.031997 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.028444 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.031997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7068 %
Double Excitation Contribution (+/-): 0.7606 % / 96.5326 %
||T1||/||T2|| : 0.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.055960 |
| 6 3 | 2 1 | 42 | | -0.043338 |
| 7 2 | 2 1 | 26 | | -0.043338 |
| 8 1 | 1 3 | 17 | | -0.129973 |
| 8 1 | 2 3 | 18 | | 0.048491 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672730 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.032905
Printed all double excitations greater than 0.197275
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= 0.173837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152656 4.153971
2 0.183219 4.985646
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= 0.183219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152537 4.150742
2 0.183087 4.982041
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= 0.183087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152539 4.150788
2 0.183089 4.982092
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.166790698135728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2910 %
Double Excitation Contribution (+/-): 0.1101 % / 0.5989 %
||T1||/||T2|| : 11.8343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694607 |
| 7 2 | 1 1 | 25 | | 0.694607 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005631 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005779 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004914 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005631 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005779 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004914 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005771 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004014 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006246 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006050 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004450 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012854 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008266 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007259 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003571 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005132 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012854 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004207 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008266 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003897 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007259 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003571 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006246 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006050 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004450 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005771 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004014 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004207 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011037 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006259 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003541 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004610 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004109 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004037 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003580 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003507 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003589 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005913 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005015 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004390 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003946 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003690 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013046 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003915 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006039 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003559 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003570 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003429 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004832 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003502 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004632 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007974 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004870 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004936 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003403 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010980 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007096 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003402 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003806 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004207 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003541 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004610 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004109 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011037 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006259 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005015 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004037 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003580 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003507 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003589 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005913 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004390 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003946 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003690 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010980 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003559 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006039 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003429 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004832 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003570 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003403 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003502 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007096 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013046 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003915 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004632 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007974 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004870 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004936 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003402 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003806 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005302 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005742 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003408 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.003958 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004439 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005738 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003818 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007096 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004261 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004715 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006316 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004283 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003709 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003376 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004086 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005281 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003907 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005302 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005742 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003408 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004086 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005281 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004715 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006316 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005132 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.003958 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004207 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004439 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003897 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005738 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004283 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003709 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007096 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004261 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003907 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003818 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8157 %
Double Excitation Contribution (+/-): 0.1313 % / 1.0529 %
||T1||/||T2|| : 9.1346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.695064 |
| 7 2 | 1 1 | 25 | | 0.695064 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027027 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.031155 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027027 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.031155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021765
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152936 4.161588
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152931 4.161455
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.196948546254404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2911 %
Double Excitation Contribution (+/-): 0.1100 % / 0.5990 %
||T1||/||T2|| : 11.8345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694594 |
| 7 2 | 1 1 | 25 | | 0.694594 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005633 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005783 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004916 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005633 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005783 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004916 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005771 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004013 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006263 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006062 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004459 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012866 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008276 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007266 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003575 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005112 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012866 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004205 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008276 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003889 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007266 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003575 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006263 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006062 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004459 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005771 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004013 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004207 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011034 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006259 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003540 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004610 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004110 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004036 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003577 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003507 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003589 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005912 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005012 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004387 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003944 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003691 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013042 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003915 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006043 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003560 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003570 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003431 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004833 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003502 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004616 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007971 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004869 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004935 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003402 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010978 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007096 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003401 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003805 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004207 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003540 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004610 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004110 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011034 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006259 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005012 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004036 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003577 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003507 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003589 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005912 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004387 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003944 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003691 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010978 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003560 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006043 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003431 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004833 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003570 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003402 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003502 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007096 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013042 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003915 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004616 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007971 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004869 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004935 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003401 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003805 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005300 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005740 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003408 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.003980 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004451 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005738 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003814 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007090 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004257 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004702 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006314 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004283 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003705 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003374 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004065 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005293 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003906 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005300 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005740 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003408 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004065 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005293 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004702 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006314 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005112 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.003980 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004205 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004451 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003889 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005738 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004283 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003705 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007090 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004257 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003906 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003814 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003368
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7694569189
Total MP2 energy: -109.3640938038
Total CC2 energy: -109.3919765889
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5458489 | 14.85330 | 119799.974 | 92.93 |
| ^1Ag | 2 | 0.6490238 | 17.66084 | 142444.261 | 94.19 |
| ^1Ag | 3 | 0.6562544 | 17.85759 | 144031.201 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5222480 | 14.21109 | 114620.180 | 97.50 |
| ^3Ag | 2 | 0.6248532 | 17.00312 | 137139.421 | 97.99 |
| ^3Ag | 3 | 0.6456247 | 17.56834 | 141698.243 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4603539 | 12.52687 | 101035.997 | 84.70 |
| ^1B3u | 2 | 0.5751273 | 15.65001 | 126225.856 | 96.08 |
| ^1B3u | 3 | 0.6270644 | 17.06329 | 137624.732 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3874566 | 10.54323 | 85036.891 | 96.77 |
| ^3B3u | 2 | 0.5569698 | 15.15592 | 122240.741 | 98.79 |
| ^3B3u | 3 | 0.6205613 | 16.88633 | 136197.458 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4603539 | 12.52687 | 101035.997 | 84.70 |
| ^1B2u | 2 | 0.5751273 | 15.65001 | 126225.856 | 96.08 |
| ^1B2u | 3 | 0.6270644 | 17.06329 | 137624.732 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3874566 | 10.54323 | 85036.891 | 96.77 |
| ^3B2u | 2 | 0.5569698 | 15.15592 | 122240.741 | 98.79 |
| ^3B2u | 3 | 0.6205613 | 16.88633 | 136197.458 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6490231 | 17.66082 | 142444.114 | 92.43 |
| ^1B1g | 2 | 0.6553310 | 17.83246 | 143828.520 | 93.15 |
| ^1B1g | 3 | 0.9629592 | 26.20345 | 211345.108 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6456272 | 17.56841 | 141698.783 | 98.14 |
| ^3B1g | 2 | 0.6551822 | 17.82841 | 143795.860 | 97.84 |
| ^3B1g | 3 | 0.9616494 | 26.16781 | 211057.655 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2746911 | 7.47473 | 60287.738 | 97.15 |
| ^1B1u | 2 | 0.3996930 | 10.87620 | 87722.476 | 96.45 |
| ^1B1u | 3 | 0.5405406 | 14.70886 | 118634.956 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1650740 | 4.49189 | 36229.547 | 99.37 |
| ^3B1u | 2 | 0.2085362 | 5.67456 | 45768.413 | 99.33 |
| ^3B1u | 3 | 0.4566359 | 12.42570 | 100219.996 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2417359 | 6.57797 | 53054.887 | 94.06 |
| ^1B2g | 2 | 0.5295389 | 14.40949 | 116220.349 | 97.08 |
| ^1B2g | 3 | 0.6763533 | 18.40451 | 148442.382 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2058487 | 5.60143 | 45178.577 | 98.39 |
| ^3B2g | 2 | 0.4875655 | 13.26733 | 107008.258 | 99.23 |
| ^3B2g | 3 | 0.6636759 | 18.05954 | 145660.019 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2417359 | 6.57797 | 53054.887 | 94.06 |
| ^1B3g | 2 | 0.5295389 | 14.40949 | 116220.349 | 97.08 |
| ^1B3g | 3 | 0.6763533 | 18.40451 | 148442.382 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2058487 | 5.60143 | 45178.577 | 98.39 |
| ^3B3g | 2 | 0.4875655 | 13.26733 | 107008.258 | 99.23 |
| ^3B3g | 3 | 0.6636759 | 18.05954 | 145660.019 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2480560 | 6.74995 | 54441.990 | 97.61 |
| ^1Au | 2 | 0.2746912 | 7.47473 | 60287.748 | 97.15 |
| ^1Au | 3 | 0.7636027 | 20.77869 | 167591.421 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2085353 | 5.67453 | 45768.199 | 99.33 |
| ^3Au | 2 | 0.2458357 | 6.68953 | 53954.701 | 99.12 |
| ^3Au | 3 | 0.7594483 | 20.66564 | 166679.626 | 98.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8461277373
2 ^1Ag -108.7429527751
3 ^1Ag -108.7357221448
1 ^3Ag -108.8697286169
2 ^3Ag -108.7671234062
3 ^3Ag -108.7463518833
1 ^1B3u -108.9316227105
2 ^1B3u -108.8168492674
3 ^1B3u -108.7649121638
1 ^3B3u -109.0045199995
2 ^3B3u -108.8350067860
3 ^3B3u -108.7714153034
1 ^1B2u -108.9316227105
2 ^1B2u -108.8168492674
3 ^1B2u -108.7649121638
1 ^3B2u -109.0045199995
2 ^3B2u -108.8350067860
3 ^3B2u -108.7714153034
1 ^1B1g -108.7429534448
2 ^1B1g -108.7366456286
3 ^1B1g -108.4290174151
1 ^3B1g -108.7463494226
2 ^3B1g -108.7367944360
3 ^3B1g -108.4303271469
1 ^1B1u -109.1172854391
2 ^1B1u -108.9922835745
3 ^1B1u -108.8514359504
1 ^3B1u -109.2269026273
2 ^3B1u -109.1834403521
3 ^3B1u -108.9353406829
1 ^1B2g -109.1502407333
2 ^1B2g -108.8624377129
3 ^1B2g -108.7156233263
1 ^3B2g -109.1861278459
2 ^3B2g -108.9044110860
3 ^3B2g -108.7283007038
1 ^1B3g -109.1502407333
2 ^1B3g -108.8624377129
3 ^1B3g -108.7156233263
1 ^3B3g -109.1861278459
2 ^3B3g -108.9044110860
3 ^3B3g -108.7283007038
1 ^1Au -109.1439206268
2 ^1Au -109.1172853927
3 ^1Au -108.6283738813
1 ^3Au -109.1834413272
2 ^3Au -109.1461408795
3 ^3Au -108.6325283242
Total SCF energy: -108.7694569189
Total RSTAR energy: -109.3919765889
Total CCSD energy: -109.3068318168
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3963711 | 10.78581 | 86993.399 | 1.70 |
| ^1Ag | 2 | 0.5289403 | 14.39320 | 116088.966 | 29.03 |
| ^1Ag | 3 | 0.5371127 | 14.61558 | 117882.613 | 1.66 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3950074 | 10.74870 | 86694.105 | 0.51 |
| ^3Ag | 2 | 0.5327543 | 14.49698 | 116926.057 | 98.37 |
| ^3Ag | 3 | 0.5698984 | 15.50772 | 125078.245 | 60.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4243635 | 11.54752 | 93137.015 | 57.50 |
| ^1B3u | 2 | 0.5459308 | 14.85553 | 119817.954 | 94.00 |
| ^1B3u | 3 | 0.5530721 | 15.04986 | 121385.298 | 36.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3758469 | 10.22731 | 82488.849 | 95.98 |
| ^3B3u | 2 | 0.4562313 | 12.41469 | 100131.204 | 6.11 |
| ^3B3u | 3 | 0.5170301 | 14.06910 | 113474.988 | 21.22 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4243635 | 11.54752 | 93137.015 | 57.50 |
| ^1B2u | 2 | 0.5459308 | 14.85553 | 119817.954 | 94.00 |
| ^1B2u | 3 | 0.5530721 | 15.04986 | 121385.298 | 36.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3758469 | 10.22731 | 82488.849 | 95.98 |
| ^3B2u | 2 | 0.4562313 | 12.41469 | 100131.204 | 6.11 |
| ^3B2u | 3 | 0.5170301 | 14.06910 | 113474.988 | 21.22 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4567933 | 12.42998 | 100254.532 | 0.03 |
| ^1B1g | 2 | 0.5289404 | 14.39320 | 116088.988 | 18.21 |
| ^1B1g | 3 | 0.5371125 | 14.61557 | 117882.557 | 0.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3950074 | 10.74870 | 86694.109 | 0.51 |
| ^3B1g | 2 | 0.4537016 | 12.34585 | 99575.993 | 2.52 |
| ^3B1g | 3 | 0.5504848 | 14.97945 | 120817.439 | 43.54 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2235394 | 6.08282 | 49061.236 | 95.65 |
| ^1B1u | 2 | 0.3813746 | 10.37773 | 83702.059 | 95.93 |
| ^1B1u | 3 | 0.5596998 | 15.23021 | 122839.911 | 94.23 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0986691 | 2.68492 | 21655.362 | 99.40 |
| ^3B1u | 2 | 0.1550702 | 4.21968 | 34033.982 | 99.31 |
| ^3B1u | 3 | 0.4383807 | 11.92895 | 96213.448 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2230639 | 6.06988 | 48956.872 | 94.46 |
| ^1B2g | 2 | 0.4843326 | 13.17936 | 106298.727 | 95.74 |
| ^1B2g | 3 | 0.6449567 | 17.55016 | 141551.627 | 93.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1798149 | 4.89301 | 39464.798 | 98.74 |
| ^3B2g | 2 | 0.4397370 | 11.96585 | 96511.109 | 99.03 |
| ^3B2g | 3 | 0.6357684 | 17.30014 | 139535.032 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2230639 | 6.06988 | 48956.872 | 94.46 |
| ^1B3g | 2 | 0.4843326 | 13.17936 | 106298.727 | 95.74 |
| ^1B3g | 3 | 0.6449567 | 17.55016 | 141551.627 | 93.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1798149 | 4.89301 | 39464.798 | 98.74 |
| ^3B3g | 2 | 0.4397370 | 11.96585 | 96511.109 | 99.03 |
| ^3B3g | 3 | 0.6357684 | 17.30014 | 139535.032 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2020808 | 5.49890 | 44351.615 | 96.96 |
| ^1Au | 2 | 0.2235397 | 6.08282 | 49061.286 | 95.65 |
| ^1Au | 3 | 0.7278061 | 19.80461 | 159734.985 | 89.13 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1550696 | 4.21966 | 34033.845 | 99.31 |
| ^3Au | 2 | 0.1918688 | 5.22102 | 42110.330 | 98.91 |
| ^3Au | 3 | 0.7267271 | 19.77525 | 159498.161 | 97.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9104607218
2 ^1Ag -108.7778915619
3 ^1Ag -108.7697191086
1 ^3Ag -108.9118244081
2 ^3Ag -108.7740774965
3 ^3Ag -108.7369333928
1 ^1B3u -108.8824683496
2 ^1B3u -108.7609010443
3 ^1B3u -108.7537596999
1 ^3B3u -108.9309849632
2 ^3B3u -108.8506004793
3 ^3B3u -108.7898017252
1 ^1B2u -108.8824683496
2 ^1B2u -108.7609010443
3 ^1B2u -108.7537596999
1 ^3B2u -108.9309849632
2 ^3B2u -108.8506004793
3 ^3B2u -108.7898017252
1 ^1B1g -108.8500385528
2 ^1B1g -108.7778914629
3 ^1B1g -108.7697193635
1 ^3B1g -108.9118243887
2 ^3B1g -108.8531302071
3 ^3B1g -108.7563470566
1 ^1B1u -109.0832923744
2 ^1B1u -108.9254571704
3 ^1B1u -108.7471319966
1 ^3B1u -109.2081627270
2 ^3B1u -109.1517615816
3 ^3B1u -108.8684510900
1 ^1B2g -109.0837678941
2 ^1B2g -108.8224991752
3 ^1B2g -108.6618751432
1 ^3B2g -109.1270169644
2 ^3B2g -108.8670948445
3 ^3B2g -108.6710634244
1 ^1B3g -109.0837678941
2 ^1B3g -108.8224991752
3 ^1B3g -108.6618751432
1 ^3B3g -109.1270169644
2 ^3B3g -108.8670948445
3 ^3B3g -108.6710634244
1 ^1Au -109.1047509871
2 ^1Au -109.0832921500
3 ^1Au -108.5790256683
1 ^3Au -109.1517622060
2 ^3Au -109.1149630338
3 ^3Au -108.5801047151
Total SCF energy: -108.7694569189
Total RSTAR energy: -109.3068318168
Total CC3 energy: -109.3498792191
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3130608 | 8.51882 | 68708.909 | 1.05 |
| ^1Ag | 2 | 0.4395684 | 11.96126 | 96474.106 | 0.27 |
| ^1Ag | 3 | 0.4534769 | 12.33973 | 99526.665 | 8.88 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3152788 | 8.57917 | 69195.689 | 0.36 |
| ^3Ag | 2 | 0.4791462 | 13.03823 | 105160.434 | 12.28 |
| ^3Ag | 3 | 0.4813495 | 13.09819 | 105643.999 | 7.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3607391 | 9.81621 | 79173.086 | 23.44 |
| ^1B3u | 2 | 0.4689580 | 12.76100 | 102924.388 | 14.31 |
| ^1B3u | 3 | 0.5014819 | 13.64602 | 110062.558 | 59.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3487290 | 9.48940 | 76537.174 | 39.79 |
| ^3B3u | 2 | 0.3591226 | 9.77222 | 78818.295 | 56.57 |
| ^3B3u | 3 | 0.4152861 | 11.30051 | 91144.763 | 65.84 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3607391 | 9.81621 | 79173.086 | 23.44 |
| ^1B2u | 2 | 0.4689580 | 12.76100 | 102924.388 | 14.31 |
| ^1B2u | 3 | 0.5014819 | 13.64602 | 110062.558 | 59.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3487290 | 9.48940 | 76537.174 | 39.79 |
| ^3B2u | 2 | 0.3591226 | 9.77222 | 78818.295 | 56.57 |
| ^3B2u | 3 | 0.4152861 | 11.30051 | 91144.763 | 65.84 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3793471 | 10.32256 | 83257.072 | 0.03 |
| ^1B1g | 2 | 0.4395677 | 11.96125 | 96473.965 | 0.14 |
| ^1B1g | 3 | 0.4534731 | 12.33963 | 99525.837 | 5.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3152772 | 8.57913 | 69195.348 | 0.36 |
| ^3B1g | 2 | 0.3665670 | 9.97480 | 80452.161 | 1.22 |
| ^3B1g | 3 | 0.4549503 | 12.37983 | 99850.039 | 4.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2116744 | 5.75995 | 46457.166 | 95.77 |
| ^1B1u | 2 | 0.3246714 | 8.83476 | 71257.142 | 96.20 |
| ^1B1u | 3 | 0.5273918 | 14.35106 | 115749.118 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1036296 | 2.81991 | 22744.076 | 99.33 |
| ^3B1u | 2 | 0.1529311 | 4.16147 | 33564.499 | 99.29 |
| ^3B1u | 3 | 0.4311711 | 11.73276 | 94631.113 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2172666 | 5.91213 | 47684.510 | 93.41 |
| ^1B2g | 2 | 0.4658824 | 12.67731 | 102249.374 | 94.40 |
| ^1B2g | 3 | 0.5995651 | 16.31500 | 131589.332 | 33.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1760964 | 4.79183 | 38648.685 | 98.54 |
| ^3B2g | 2 | 0.4273733 | 11.62942 | 93797.592 | 98.77 |
| ^3B2g | 3 | 0.5752940 | 15.65455 | 126262.437 | 16.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2172666 | 5.91213 | 47684.510 | 93.41 |
| ^1B3g | 2 | 0.4658824 | 12.67731 | 102249.374 | 94.40 |
| ^1B3g | 3 | 0.5995651 | 16.31500 | 131589.332 | 33.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1760964 | 4.79183 | 38648.685 | 98.54 |
| ^3B3g | 2 | 0.4273733 | 11.62942 | 93797.592 | 98.77 |
| ^3B3g | 3 | 0.5752940 | 15.65455 | 126262.437 | 16.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1924760 | 5.23754 | 42243.603 | 97.20 |
| ^1Au | 2 | 0.2116753 | 5.75998 | 46457.350 | 95.77 |
| ^1Au | 3 | 0.6968225 | 18.96150 | 152934.858 | 81.91 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1529307 | 4.16146 | 33564.403 | 99.29 |
| ^3Au | 2 | 0.1830885 | 4.98209 | 40183.285 | 98.82 |
| ^3Au | 3 | 0.6385374 | 17.37549 | 140142.757 | 2.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -109.0368183929
2 ^1Ag -108.9103108437
3 ^1Ag -108.8964023622
1 ^3Ag -109.0346004584
2 ^3Ag -108.8707330224
3 ^3Ag -108.8685297386
1 ^1B3u -108.9891400935
2 ^1B3u -108.8809211983
3 ^1B3u -108.8483973006
1 ^3B3u -109.0011501924
2 ^3B3u -108.9907566387
3 ^3B3u -108.9345931172
1 ^1B2u -108.9891400935
2 ^1B2u -108.8809211983
3 ^1B2u -108.8483973006
1 ^3B2u -109.0011501924
2 ^3B2u -108.9907566387
3 ^3B2u -108.9345931172
1 ^1B1g -108.9705320816
2 ^1B1g -108.9103114882
3 ^1B1g -108.8964061369
1 ^3B1g -109.0346020124
2 ^3B1g -108.9833121988
3 ^3B1g -108.8949289606
1 ^1B1u -109.1382047943
2 ^1B1u -109.0252077870
3 ^1B1u -108.8224874272
1 ^3B1u -109.2462495829
2 ^3B1u -109.1969481081
3 ^3B1u -108.9187081405
1 ^1B2g -109.1326126030
2 ^1B2g -108.8839967881
3 ^1B2g -108.7503141014
1 ^3B2g -109.1737828512
2 ^3B2g -108.9225059417
3 ^3B2g -108.7745852190
1 ^1B3g -109.1326126030
2 ^1B3g -108.8839967881
3 ^1B3g -108.7503141014
1 ^3B3g -109.1737828512
2 ^3B3g -108.9225059417
3 ^3B3g -108.7745852190
1 ^1Au -109.1574031993
2 ^1Au -109.1382039572
3 ^1Au -108.6530567275
1 ^3Au -109.1969485463
2 ^3Au -109.1667906981
3 ^3Au -108.7113418307
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 132769.471 34262.971
Date and time (Linux) : Sat Jan 25 23:01:53 2020
Host name : nazare054.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 36 hours 52 minutes 52 seconds
Total wall time used in DALTON: 9 hours 31 minutes 4 seconds
Date and time (Linux) : Sat Jan 25 23:01:53 2020
Host name : nazare054.cluster
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