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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 25 09:25:21 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 1.45000000 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 1.4500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
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: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.488899 0.000000 1.000000 0.000000
IC 16.488899 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30649.65 MHz ( 1.022362 cm-1)
@ Nuclear repulsion energy : 16.896551724138 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.39 seconds
Total CPU time used in HERMIT: 2.58 seconds
Total wall time used in HERMIT: 0.65 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.671134 -1.199885 -0.536145
Huckel EHT eigenvalues for symmetry : 2
-0.584867
Huckel EHT eigenvalues for symmetry : 3
-0.584867
Huckel EHT eigenvalues for symmetry : 5
-15.672350 -0.862439 -0.335647
Huckel EHT eigenvalues for symmetry : 6
-0.432533
Huckel EHT eigenvalues for symmetry : 7
-0.432533
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 09:25:22 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -108.546618289 1.80D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012522
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.676150822 3.09D-01 -1.30D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011195
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.681125273 7.28D-02 -4.97D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012048
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.681637782 1.47D-02 -5.13D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011481
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.681661805 3.26D-03 -2.40D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011575
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.681663017 5.39D-04 -1.21D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011537
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.681663046 5.88D-05 -2.96D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011540
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.681663047 9.10D-06 -4.07D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011540
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.681663047 9.57D-07 -1.06D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.681663046849 9.57D-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 -15.79318673 -1.22153437 -0.57533908 0.26645842 0.41193105
0.77913222 1.13582915 1.25244275 1.56920717 2.43525724
2.74179309 2.92698970 2.96732682 3.20421121 4.00499999
6.34734522 6.70735149 7.09856571 7.11966330 8.74518673
8.76094130 8.86733280 9.41553022
2 B3u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657
2.54459262 3.13496984 3.27627996 6.78572669 6.95040910
8.60990013 8.70309664 8.94418727 9.34772705 10.75657263
25.83419622
3 B2u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657
2.54459262 3.13496984 3.27627996 6.78572669 6.95040910
8.60990013 8.70309664 8.94418727 9.34772705 10.75657263
25.83419622
4 B1g 0.77913222 2.43525724 2.92698970 6.70735149 7.09856571
8.74518673 8.86733280 10.54858647
5 B1u -15.79247440 -0.90069725 0.21734227 0.39249268 0.56963179
1.03943834 1.22421019 1.40551697 2.58225398 2.93921354
3.01960656 3.10133163 3.23321568 4.40159544 5.19328426
6.79505002 7.13985402 7.83199622 8.00718483 8.77064139
9.09317843 9.24088629
6 B2g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644
3.16406536 3.29527102 4.00418280 7.31619055 8.27085089
8.63132250 8.80371303 9.27474581 10.25852746 13.48810660
26.05346010
7 B3g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644
3.16406536 3.29527102 4.00418280 7.31619055 8.27085089
8.63132250 8.80371303 9.27474581 10.25852746 13.48810660
26.05346010
8 Au 1.03943834 3.01960656 3.23321568 7.13985402 7.83199622
9.09317843 9.24088629 11.08957399
E(LUMO) : -0.00785916 au (symmetry 7)
- E(HOMO) : -0.48234323 au (symmetry 2)
------------------------------------------
gap : 0.47448407 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.557 0.295
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.681663046849
@ Nuclear repulsion: 16.896551724138
@ Electronic energy: -125.578214770987
@ Final gradient norm: 0.000000956929
Date and time (Linux) : Sat Jan 25 09:25:22 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 0.7087 -0.0067 0.0036 0.0906 -0.0108 -0.0000 0.2266
2 N :s 0.0050 0.6434 0.2099 0.0866 -0.0296 -0.0000 1.3388
3 N :s 0.0015 0.0062 -0.0095 -0.7877 0.1506 0.0000 -1.9878
4 N :s -0.0058 -0.0137 0.0120 -0.2413 0.0898 0.0000 1.5935
5 N :s -0.0027 -0.0650 0.1289 3.2290 -0.3485 0.0000 3.8310
6 N :pz -0.0093 -0.1491 0.6679 -0.1067 -0.2201 0.0000 0.0528
7 N :pz 0.0051 0.0003 -0.0100 0.1099 0.8836 -0.0000 -0.2850
8 N :pz 0.0055 0.0104 -0.0103 -0.5275 -3.7644 -0.0000 1.0935
9 N :pz 0.0022 0.0234 -0.0322 0.1865 1.5786 -0.0000 -0.4923
10 N :dxx -0.0006 0.0013 0.0010 -0.0297 0.0029 0.0803 -0.0800
11 N :dyy -0.0006 0.0013 0.0010 -0.0297 0.0029 -0.0803 -0.0800
12 N :dzz -0.0009 0.0032 -0.0020 -0.0309 0.0073 0.0000 -0.0463
13 N :dxx 0.0017 -0.0055 0.0008 -0.0540 0.0040 -0.3598 -0.1035
14 N :dyy 0.0017 -0.0055 0.0008 -0.0540 0.0040 0.3598 -0.1035
15 N :dzz 0.0029 0.0020 -0.0096 -0.0590 0.0270 -0.0000 -0.2276
16 N :dxx 0.0004 -0.0009 -0.0062 -0.5828 0.1344 0.3574 -1.3629
17 N :dyy 0.0004 -0.0009 -0.0062 -0.5828 0.1344 -0.3574 -1.3629
18 N :dzz 0.0004 0.0095 -0.0204 -0.5916 0.1114 -0.0000 -1.0328
19 N :fxxz -0.0003 -0.0000 0.0000 0.0036 0.0243 -0.0006 -0.0058
20 N :fyyz -0.0003 -0.0000 0.0000 0.0036 0.0243 0.0006 -0.0058
21 N :fzzz -0.0002 -0.0006 0.0006 0.0037 0.0192 0.0000 -0.0045
22 N :fxxz -0.0002 0.0006 -0.0018 0.0502 0.4081 -0.0025 -0.1272
23 N :fyyz -0.0002 0.0006 -0.0018 0.0502 0.4081 0.0025 -0.1272
24 N :fzzz -0.0003 -0.0022 0.0009 0.0575 0.4046 -0.0000 -0.1185
25 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 0.0340 -0.0254
26 N :g500 -0.0003 0.0009 -0.0000 -0.0177 0.0027 0.0000 -0.0509
27 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 0.0336 -0.0400
28 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 -0.0340 -0.0254
29 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 -0.0336 -0.0400
30 N :g500 -0.0003 0.0008 -0.0004 -0.0091 0.0029 0.0000 -0.0148
Orbital 8 9 10 11 12 13
1 N :s -0.0722 -0.0336 0.0000 0.0394 -0.0000 0.4141
2 N :s -0.4990 -0.2314 0.0000 -0.1662 -0.0000 0.9811
3 N :s 0.5877 0.5234 -0.0000 -0.8960 0.0000 -5.1821
4 N :s -1.2351 -1.5166 0.0000 2.0170 0.0000 8.1156
5 N :s -0.3537 0.0528 -0.0000 -0.0573 0.0000 3.0697
6 N :pz -0.3385 0.6038 -0.0000 0.5670 0.0000 -0.1353
7 N :pz -1.4816 2.2725 0.0000 -0.0922 -0.0000 -0.0657
8 N :pz 6.3906 -8.6255 0.0000 -0.0962 0.0000 0.0974
9 N :pz -1.2660 0.5159 0.0000 0.1711 -0.0000 -0.0482
10 N :dxx -0.0081 -0.0189 -0.0347 0.0239 0.1848 -0.1735
11 N :dyy -0.0081 -0.0189 0.0347 0.0239 -0.1848 -0.1735
12 N :dzz 0.0698 0.0683 -0.0000 -0.1025 0.0000 -0.1493
13 N :dxx 0.1544 0.1795 0.2100 -0.4748 -1.2857 -0.2942
14 N :dyy 0.1544 0.1795 -0.2100 -0.4748 1.2857 -0.2942
15 N :dzz -0.1576 -0.2132 0.0000 0.6909 -0.0000 -0.5577
16 N :dxx -0.0020 -0.0169 -0.0940 0.1035 0.2812 -1.4627
17 N :dyy -0.0020 -0.0169 0.0940 0.1035 -0.2812 -1.4627
18 N :dzz 0.7526 0.5866 -0.0000 -0.5394 0.0000 -1.4157
19 N :fxxz -0.0398 0.0536 0.0333 -0.0037 0.0045 0.0038
20 N :fyyz -0.0398 0.0536 -0.0333 -0.0037 -0.0045 0.0038
21 N :fzzz -0.0327 0.0446 -0.0000 -0.0057 0.0000 0.0061
22 N :fxxz -0.6816 1.0042 -0.3298 -0.0155 -0.0399 -0.0443
23 N :fyyz -0.6816 1.0042 0.3298 -0.0155 0.0399 -0.0443
24 N :fzzz -0.6868 1.0308 -0.0000 -0.1084 -0.0000 0.0507
25 N :g500 -0.0032 -0.0067 -0.0161 0.0126 0.0892 -0.0574
26 N :g500 -0.0063 -0.0135 -0.0000 0.0251 0.0000 -0.1148
27 N :g500 0.0153 0.0181 -0.0135 -0.0209 0.0849 -0.1040
28 N :g500 -0.0032 -0.0067 0.0161 0.0126 -0.0892 -0.0574
29 N :g500 0.0153 0.0181 0.0135 -0.0209 -0.0849 -0.1040
30 N :g500 0.0217 0.0272 -0.0000 -0.0443 0.0000 -0.0500
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160
2 N :px 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714
3 N :px -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986
4 N :px 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122
5 N :dxz -0.0039 -0.0186 0.1399 0.0012 -0.2387 0.0000 -0.0655
6 N :dxz -0.0058 0.0792 -0.5898 0.0092 1.5909 -0.0000 0.5136
7 N :dxz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640
8 N :fxxx 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766
9 N :fxyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766
10 N :fxzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 -0.0000 0.0812
11 N :fxxx 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195
12 N :fxyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195
13 N :fxzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743
14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339
15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339
16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 0.0000 -0.0287
Orbital 8 9 10 11
1 N :px 0.0644 -0.1466 0.0000 -4.1512
2 N :px -0.2966 -0.1418 0.0000 0.5988
3 N :px 1.2316 1.0819 -0.0000 5.3166
4 N :px -0.0675 -0.0416 -0.0000 0.8395
5 N :dxz -0.2503 -0.0764 0.0000 0.1912
6 N :dxz 1.8446 0.7827 -0.0000 -0.7630
7 N :dxz -0.5023 -0.1000 0.0000 0.0630
8 N :fxxx -0.0050 -0.0350 -0.0039 0.1517
9 N :fxyy -0.0050 -0.0350 0.0116 0.1517
10 N :fxzz -0.0350 0.0878 -0.0000 0.0598
11 N :fxxx -0.2836 -0.1255 -0.0051 -0.5293
12 N :fxyy -0.2836 -0.1255 0.0153 -0.5293
13 N :fxzz 0.1202 -0.1960 0.0000 -0.4771
14 N :g500 -0.1240 0.0740 -0.1424 0.0812
15 N :g500 -0.1240 0.0740 0.4271 0.0812
16 N :g500 -0.1007 -0.2754 0.0000 0.0745
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160
2 N :py 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714
3 N :py -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986
4 N :py 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122
5 N :dyz -0.0039 -0.0186 0.1399 0.0012 -0.2387 -0.0000 -0.0655
6 N :dyz -0.0058 0.0792 -0.5898 0.0092 1.5909 0.0000 0.5136
7 N :dyz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640
8 N :fxxy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766
9 N :fyyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766
10 N :fyzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 0.0000 0.0812
11 N :fxxy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195
12 N :fyyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195
13 N :fyzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743
14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339
15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339
16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 -0.0000 -0.0287
Orbital 8 9 10 11
1 N :py 0.0644 -0.1466 -0.0000 -4.1512
2 N :py -0.2966 -0.1418 0.0000 0.5988
3 N :py 1.2316 1.0819 0.0000 5.3166
4 N :py -0.0675 -0.0416 0.0000 0.8395
5 N :dyz -0.2503 -0.0764 0.0000 0.1912
6 N :dyz 1.8446 0.7827 -0.0000 -0.7630
7 N :dyz -0.5023 -0.1000 0.0000 0.0630
8 N :fxxy -0.0050 -0.0350 0.0116 0.1517
9 N :fyyy -0.0050 -0.0350 -0.0039 0.1517
10 N :fyzz -0.0350 0.0878 -0.0000 0.0598
11 N :fxxy -0.2836 -0.1255 0.0153 -0.5293
12 N :fyyy -0.2836 -0.1255 -0.0051 -0.5293
13 N :fyzz 0.1202 -0.1960 -0.0000 -0.4771
14 N :g500 -0.1240 0.0740 0.4271 0.0812
15 N :g500 -0.1240 0.0740 -0.1424 0.0812
16 N :g500 -0.1007 -0.2754 0.0000 0.0745
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1606 0.0694 -0.3697 -0.1960 0.0000 -0.3855 2.4134
2 N :dxy -0.7196 -0.4199 2.5714 0.7788 -0.0000 1.3488 -8.8827
3 N :dxy 0.7148 0.1880 -0.5625 -0.0526 0.0000 -0.1392 0.6911
4 N :fxyz -0.0012 -0.0667 -0.0090 -0.0092 -0.0000 0.8133 0.1428
5 N :fxyz -0.0050 0.6596 0.0797 0.0785 0.0000 -0.3317 -0.0666
6 N :g500 0.0680 0.0321 -0.1785 -0.1576 0.2039 -0.1308 0.8859
7 N :g500 0.0680 0.0321 -0.1785 -0.1576 -0.2039 -0.1308 0.8859
8 N :g500 0.0673 0.0269 -0.1699 0.3568 0.0000 -0.1527 0.9368
Orbital 8
1 N :dxy -2.3406
2 N :dxy 14.1128
3 N :dxy -0.7554
4 N :fxyz 0.0107
6 N :g500 -1.5599
7 N :g500 -1.5599
8 N :g500 -1.5876
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0026 0.0226 0.0671 0.0712 -0.0000 -0.1659
2 N :s 0.0046 0.7019 -0.2640 0.3179 0.0503 -0.0000 -0.9355
3 N :s 0.0014 0.0136 -0.1080 -0.4798 -1.0638 -0.0000 1.1294
4 N :s -0.0046 0.0106 -0.0781 -0.5145 -1.5020 0.0000 -0.0753
5 N :s -0.0028 -0.0161 -1.2149 2.2490 12.6433 -0.0000 -1.1719
6 N :pz -0.0090 0.2034 0.4727 -0.6321 0.2514 -0.0000 -0.6639
7 N :pz 0.0060 -0.0032 0.1410 0.1616 -0.3162 0.0000 -0.3628
8 N :pz 0.0014 -0.0152 -0.5695 -0.6749 1.2442 -0.0000 1.0876
9 N :pz 0.0021 -0.0175 1.5529 0.7870 -4.6838 0.0000 -1.2042
10 N :dxx -0.0006 0.0023 -0.0067 -0.0165 -0.0344 0.0807 0.0365
11 N :dyy -0.0006 0.0023 -0.0067 -0.0165 -0.0344 -0.0807 0.0365
12 N :dzz -0.0009 0.0018 -0.0128 -0.0306 -0.0120 0.0000 0.0782
13 N :dxx 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 -0.3596 0.1355
14 N :dyy 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 0.3596 0.1355
15 N :dzz 0.0031 -0.0065 0.0406 0.0066 -0.1719 -0.0000 -0.0793
16 N :dxx 0.0005 0.0045 -0.0490 -0.3722 -1.1107 0.4595 0.6800
17 N :dyy 0.0005 0.0045 -0.0490 -0.3722 -1.1107 -0.4595 0.6800
18 N :dzz 0.0011 0.0012 -0.2363 -0.6989 -0.5792 0.0000 1.7703
19 N :fxxz -0.0002 0.0001 0.0062 0.0078 -0.0098 -0.0001 -0.0182
20 N :fyyz -0.0002 0.0001 0.0062 0.0078 -0.0098 0.0001 -0.0182
22 N :fxxz 0.0002 0.0006 0.0700 0.0813 -0.1296 0.0048 -0.1927
23 N :fyyz 0.0002 0.0006 0.0700 0.0813 -0.1296 -0.0048 -0.1927
24 N :fzzz 0.0000 0.0008 0.0969 0.1209 -0.2090 0.0000 -0.3074
25 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 0.0329 0.0086
26 N :g500 -0.0003 0.0009 -0.0013 -0.0084 -0.0256 0.0000 0.0172
27 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 0.0334 0.0317
28 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 -0.0329 0.0086
29 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 -0.0334 0.0317
30 N :g500 -0.0003 0.0006 -0.0062 -0.0113 0.0021 0.0000 0.0317
Orbital 8 9 10 11 12
1 N :s 0.1695 0.0385 0.0290 0.0000 -0.3968
2 N :s 1.0510 0.2158 0.0789 0.0000 -0.9222
3 N :s -2.3117 -1.1647 1.4402 0.0000 6.0845
4 N :s 0.8763 -0.4851 -2.6606 -0.0000 -8.4850
5 N :s 12.9285 1.1468 -6.0354 0.0000 -8.5211
6 N :pz -0.3154 -0.2237 -0.4947 0.0000 0.1788
7 N :pz -0.2754 -4.5173 0.2830 -0.0000 -0.2908
8 N :pz 0.6536 18.8808 -0.4076 0.0000 1.7530
9 N :pz -3.9317 -0.0808 2.7732 -0.0000 1.5937
10 N :dxx -0.0740 -0.0053 0.0219 -0.1492 0.1697
11 N :dyy -0.0740 -0.0053 0.0219 0.1492 0.1697
12 N :dzz -0.0139 -0.0451 -0.0626 -0.0000 0.1560
13 N :dxx -0.1035 -0.1390 -0.1138 1.1120 0.3908
14 N :dyy -0.1035 -0.1390 -0.1138 -1.1120 0.3908
15 N :dzz -0.3711 0.0334 0.7494 0.0000 0.6295
16 N :dxx -1.9704 -0.6381 0.8438 -0.3095 2.1389
17 N :dyy -1.9704 -0.6381 0.8438 0.3095 2.1389
18 N :dzz -0.4561 -2.2779 -1.0978 -0.0000 1.3946
19 N :fxxz -0.0106 -0.0986 0.0361 0.0102 -0.0143
20 N :fyyz -0.0106 -0.0986 0.0361 -0.0102 -0.0143
21 N :fzzz 0.0012 -0.0827 0.0074 -0.0000 -0.0186
22 N :fxxz -0.1103 -1.6974 0.3216 -0.1204 -0.2211
23 N :fyyz -0.1103 -1.6974 0.3216 0.1204 -0.2211
24 N :fzzz -0.2579 -2.0203 0.7229 -0.0000 -0.1093
25 N :g500 -0.0275 -0.0057 0.0198 -0.0700 0.0592
26 N :g500 -0.0550 -0.0113 0.0396 -0.0000 0.1184
27 N :g500 -0.0367 -0.0166 0.0052 -0.0759 0.1162
28 N :g500 -0.0275 -0.0057 0.0198 0.0700 0.0592
29 N :g500 -0.0367 -0.0166 0.0052 0.0759 0.1162
30 N :g500 0.0046 -0.0095 -0.0510 -0.0000 0.0422
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002
2 N :px 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767
3 N :px -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713
4 N :px 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133
5 N :dxz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139
6 N :dxz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045
7 N :dxz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823
8 N :fxxx 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668
9 N :fxyy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668
10 N :fxzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914
11 N :fxxx 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404
12 N :fxyy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404
13 N :fxzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524
14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446
15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446
16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 0.0000 -0.0832 -0.0592
Orbital 8 9 10
1 N :px 0.1509 -0.0000 1.1496
2 N :px 0.7034 -0.0000 -0.1695
3 N :px -2.8201 0.0000 -1.3843
4 N :px -0.1882 0.0000 -0.4436
5 N :dxz 0.0352 -0.0000 0.7306
6 N :dxz 0.1052 0.0000 -2.2196
7 N :dxz 1.2006 -0.0000 0.5990
9 N :fxyy -0.0049 -0.0294 -0.0041
10 N :fxzz 0.0696 0.0000 -0.1742
11 N :fxxx 0.4145 0.0025 0.1259
12 N :fxyy 0.4145 -0.0074 0.1259
13 N :fxzz -0.6038 -0.0000 -0.0399
14 N :g500 0.0180 -0.1460 0.0663
15 N :g500 0.0180 0.4381 0.0663
16 N :g500 -0.0013 -0.0000 0.4183
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002
2 N :py 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767
3 N :py -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713
4 N :py 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133
5 N :dyz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139
6 N :dyz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045
7 N :dyz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823
8 N :fxxy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668
9 N :fyyy 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668
10 N :fyzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914
11 N :fxxy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404
12 N :fyyy 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404
13 N :fyzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524
14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446
15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446
16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 -0.0000 -0.0832 -0.0592
Orbital 8 9 10
1 N :py 0.1509 -0.0000 1.1496
2 N :py 0.7034 -0.0000 -0.1695
3 N :py -2.8201 0.0000 -1.3843
4 N :py -0.1882 -0.0000 -0.4436
5 N :dyz 0.0352 -0.0000 0.7306
6 N :dyz 0.1052 0.0000 -2.2196
7 N :dyz 1.2006 -0.0000 0.5990
8 N :fxxy -0.0049 -0.0294 -0.0041
10 N :fyzz 0.0696 0.0000 -0.1742
11 N :fxxy 0.4145 -0.0074 0.1259
12 N :fyyy 0.4145 0.0025 0.1259
13 N :fyzz -0.6038 -0.0000 -0.0399
14 N :g500 0.0180 0.4381 0.0663
15 N :g500 0.0180 -0.1460 0.0663
16 N :g500 -0.0013 -0.0000 0.4183
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1614 0.2983 -0.1024 0.0000 0.3539 0.1839 1.8646
2 N :dxy -0.7192 -2.2241 0.7616 -0.0000 -1.4472 -0.5799 -5.6100
3 N :dxy 0.9189 0.6191 -0.4778 0.0000 0.1892 -0.0775 0.6534
4 N :fxyz -0.0003 -0.0203 -0.0746 -0.0000 -0.2076 -0.8300 0.1030
5 N :fxyz 0.0097 0.2409 0.8681 0.0000 -0.0588 0.5595 -0.0597
6 N :g500 0.0658 0.1400 -0.0480 0.2044 0.0713 0.0865 0.5309
7 N :g500 0.0658 0.1400 -0.0480 -0.2044 0.0713 0.0865 0.5309
8 N :g500 0.0669 0.1518 -0.0316 0.0000 0.6148 -0.1141 0.4783
Orbital 8
1 N :dxy -3.0797
2 N :dxy 16.8987
3 N :dxy -1.1415
4 N :fxyz -0.0231
6 N :g500 -1.8420
7 N :g500 -1.8420
8 N :g500 -1.7885
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Sat Jan 25 09:25:22 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7932
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7925
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.2601292080264272
Iter. 1: Coupled cluster CC2 energy : -109.2576810099990468
Iter. 2: Coupled cluster CC2 energy : -109.2887118146774128
Iter. 3: Coupled cluster CC2 energy : -109.2986310876713105
Iter. 4: Coupled cluster CC2 energy : -109.2987934656384255
Iter. 5: Coupled cluster CC2 energy : -109.2988506253530119
Iter. 6: Coupled cluster CC2 energy : -109.2988643581606283
Iter. 7: Coupled cluster CC2 energy : -109.2988726146414109
Iter. 8: Coupled cluster CC2 energy : -109.2988746155986490
Iter. 9: Coupled cluster CC2 energy : -109.2988736875531970
Iter. 10: Coupled cluster CC2 energy : -109.2988738299970208
Iter. 11: Coupled cluster CC2 energy : -109.2988736979638844
Iter. 12: Coupled cluster CC2 energy : -109.2988736948485666
CC2 energy converged to within 0.10D-07 is -109.298873694849
Final 2-norm of the CC vector function: 1.42620283D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6816630468
Total MP2 energy: -109.2601292080
Total CC2 energy: -109.2988736948
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5409284688 14.7194123955
2 0.6379113664 17.3584512832
3 0.6390406928 17.3891818164
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.757945226018037
@@ 1 2 -108.660962328443404
@@ 1 3 -108.659833002092725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3748 %
Double Excitation Contribution : 7.6252 %
||T1||/||T2|| : 3.4806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.941362 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.057365 |
| 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | -0.057576 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.117169 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.117169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192224
Printed all double excitations greater than 0.055228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1992 %
Double Excitation Contribution : 13.8008 %
||T1||/||T2|| : 2.4992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.866285 |
| 5 5 | 2 1 | 86 | | -0.199625 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | -0.093192 |
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.102630 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.168159 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.102630 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.168159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.185687
Printed all double excitations greater than 0.074299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0916 %
Double Excitation Contribution : 8.9084 %
||T1||/||T2|| : 3.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.667449 |
| 3 3 | 1 1 | 70 | | 0.667449 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.136939 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.095659 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.136939 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.095659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.190884
Printed all double excitations greater than 0.059694
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5196928619 14.1415621369
2 0.5944557101 16.1759627223
3 0.6325459078 17.2124497278
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.779180832927167
@@ 1 2 -108.704417984785678
@@ 1 3 -108.666327787039648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2069 %
Double Excitation Contribution (+/-): 1.0350 % / 1.7581 %
||T1||/||T2|| : 5.8994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.956096 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.033459 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.044169 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.044169 |
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.034828 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.057466 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.057466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.033425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3006 %
Double Excitation Contribution (+/-): 1.4795 % / 2.2199 %
||T1||/||T2|| : 5.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.273731 |
| 3 3 | 1 1 | 70 | | -0.273731 |
| 5 5 | 1 1 | 85 | | 0.815861 |
| 5 5 | 2 1 | 86 | | -0.304384 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.047331 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.057137 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.062880 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.047331 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.057137 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.062880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0579 %
Double Excitation Contribution (+/-): 1.5646 % / 1.3775 %
||T1||/||T2|| : 5.7436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.622282 |
| 3 3 | 1 1 | 70 | | 0.622282 |
| 5 5 | 1 1 | 85 | | 0.296336 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.035717 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 16081 | -0.039811 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.035717 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | (-) 17113 | -0.039811 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.098350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034305
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4539686421 12.3531151406
2 0.5711648613 15.5421864872
3 0.6269590902 17.0604246883
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.844905052706878
@@ 2 2 -108.727708833580778
@@ 2 3 -108.671914604614585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0436 %
Double Excitation Contribution : 18.9564 %
||T1||/||T2|| : 2.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.868913 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.199617 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.142769 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | -0.094380 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.106463 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.243080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.180048
Printed all double excitations greater than 0.087078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5944 %
Double Excitation Contribution : 4.4056 %
||T1||/||T2|| : 4.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.970896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.070060 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050433 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.046076 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.063623 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5987 %
Double Excitation Contribution : 7.4013 %
||T1||/||T2|| : 3.5371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.917781 |
| 6 5 | 1 1 | 66 | | 0.246825 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.082277 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.072307 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.097925 |
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | -0.057519 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.100434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192456
Printed all double excitations greater than 0.054411
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3899606989 10.6113704054
2 0.5536304307 15.0650503603
3 0.6181351772 16.8203137994
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.908912995915912
@@ 2 2 -108.745243264141280
@@ 2 3 -108.680738517688013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8825 %
Double Excitation Contribution (+/-): 1.0420 % / 3.0755 %
||T1||/||T2|| : 4.8256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.962898 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.069475 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.089536 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | 0.043381 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.054561 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6364 %
Double Excitation Contribution (+/-): 0.4329 % / 0.9307 %
||T1||/||T2|| : 8.5052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.967688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | -0.024503 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.026537 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.026504 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.028124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8167 %
Double Excitation Contribution (+/-): 0.9761 % / 2.2071 %
||T1||/||T2|| : 5.5149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.945415 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.038034 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.040019 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.037477 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.038393 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.042248 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.054004 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.051549 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.049905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035683
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4539686421 12.3531151406
2 0.5711648613 15.5421864872
3 0.6269590902 17.0604246883
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.844905052706878
@@ 3 2 -108.727708833580778
@@ 3 3 -108.671914604614557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0436 %
Double Excitation Contribution : 18.9564 %
||T1||/||T2|| : 2.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.868913 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.243080 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.106463 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | -0.094380 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.142769 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.199617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.180048
Printed all double excitations greater than 0.087078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5944 %
Double Excitation Contribution : 4.4056 %
||T1||/||T2|| : 4.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.970896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050433 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.070060 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.046076 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.060032 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.063623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5987 %
Double Excitation Contribution : 7.4013 %
||T1||/||T2|| : 3.5371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.917781 |
| 7 5 | 1 1 | 66 | | 0.246825 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.072307 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.082277 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.100434 |
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | -0.057519 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.097925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192456
Printed all double excitations greater than 0.054411
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3899606989 10.6113704054
2 0.5536304307 15.0650503603
3 0.6181351772 16.8203137994
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.908912995915898
@@ 3 2 -108.745243264141266
@@ 3 3 -108.680738517687985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8825 %
Double Excitation Contribution (+/-): 1.0420 % / 3.0755 %
||T1||/||T2|| : 4.8256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.962898 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071046 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.054561 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | 0.043381 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.089536 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.069475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6364 %
Double Excitation Contribution (+/-): 0.4329 % / 0.9307 %
||T1||/||T2|| : 8.5052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.967688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | -0.024503 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.028124 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.026537 |
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.026504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8167 %
Double Excitation Contribution (+/-): 0.9761 % / 2.2071 %
||T1||/||T2|| : 5.5149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.945415 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.038034 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.040019 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.054004 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.042248 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.038393 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.049905 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.051549 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.037477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035683
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6390402734 17.3891704056
2 0.6460147896 17.5789566446
3 0.9162799151 24.9332448140
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.659833421430747
@@ 4 2 -108.652858905269014
@@ 4 3 -108.382593779734592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4807 %
Double Excitation Contribution : 12.5193 %
||T1||/||T2|| : 2.6434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.654092 |
| 3 2 | 1 1 | 17 | | 0.654080 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.144820 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.123579 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.123581 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.144822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.187062
Printed all double excitations greater than 0.070765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6201 %
Double Excitation Contribution : 11.3799 %
||T1||/||T2|| : 2.7906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.658560 |
| 3 2 | 1 1 | 17 | | -0.658550 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.126817 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.126817 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.126820 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.126820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.188276
Printed all double excitations greater than 0.067468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8097 %
Double Excitation Contribution : 79.1903 %
||T1||/||T2|| : 0.5126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.151806 |
| 2 3 | 2 1 | 33 | | -0.277815 |
| 3 2 | 1 1 | 17 | | 0.151833 |
| 3 2 | 2 1 | 18 | | -0.277873 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.463962 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.419685 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.419569 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.463871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.091235
Printed all double excitations greater than 0.177978
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6378078405 17.3556342011
2 0.6456174186 17.5681436311
3 0.9175396832 24.9675248471
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.661065854306131
@@ 4 2 -108.653256276214677
@@ 4 3 -108.381334011659604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9777 %
Double Excitation Contribution (+/-): 0.4113 % / 2.6110 %
||T1||/||T2|| : 5.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.688616 |
| 3 2 | 1 1 | 17 | | 0.688588 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.064542 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.053448 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.053451 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.064545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4122 %
Double Excitation Contribution (+/-): 0.4268 % / 3.1610 %
||T1||/||T2|| : 5.1838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.686890 |
| 3 2 | 1 1 | 17 | | 0.686896 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.077441 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.054717 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.054717 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.077441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196379
Printed all double excitations greater than 0.037883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1436 %
Double Excitation Contribution (+/-): 0.2489 % / 48.6075 %
||T1||/||T2|| : 1.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.209594 |
| 2 3 | 2 1 | 33 | | -0.442491 |
| 3 2 | 1 1 | 17 | | 0.209650 |
| 3 2 | 2 1 | 18 | | -0.442602 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.370319 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.321417 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.321340 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.370219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.143030
Printed all double excitations greater than 0.139795
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2692442039 7.3265074794
2 0.3639715086 9.9041685633
3 0.5159300220 14.0391700540
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.029629490920868
@@ 5 2 -108.934902186201327
@@ 5 3 -108.782943672850280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9145 %
Double Excitation Contribution : 3.0855 %
||T1||/||T2|| : 5.6045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690503 |
| 7 3 | 1 1 | 73 | | -0.690503 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.043891 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.043891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0520 %
Double Excitation Contribution : 3.9480 %
||T1||/||T2|| : 4.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.527752 |
| 5 1 | 2 2 | 30 | | 0.308736 |
| 6 2 | 1 1 | 57 | | 0.533770 |
| 7 3 | 1 1 | 73 | | 0.533770 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.056225 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.056225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3455 %
Double Excitation Contribution : 6.6545 %
||T1||/||T2|| : 3.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.848552 |
| 6 2 | 1 1 | 57 | | 0.259482 |
| 7 3 | 1 1 | 73 | | 0.259482 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.080927 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.104972 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.104972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.193231
Printed all double excitations greater than 0.051593
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1549973797 4.2176932501
2 0.2000692572 5.4441614268
3 0.3926687134 10.6850592282
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.143876315165528
@@ 5 2 -109.098804437629724
@@ 5 3 -108.906204981423997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3131 %
Double Excitation Contribution (+/-): 0.2384 % / 0.4485 %
||T1||/||T2|| : 12.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690843 |
| 7 3 | 1 1 | 73 | | 0.690843 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004072 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003364 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004072 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003364 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005110 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005505 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003720 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.007200 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006017 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005769 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005110 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005505 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003720 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007200 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006017 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005769 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.014898 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007144 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008592 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.012701 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.007038 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007798 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003615 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.011813 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012701 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.011408 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007038 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008565 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007798 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003937 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007811 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005788 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003364 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003705 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003760 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.014898 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.007144 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008592 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003615 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003544 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003544 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005539 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003377 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008942 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004058 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003585 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005808 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008942 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005808 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003335 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008206 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004667 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006513 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003762 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006350 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006517 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.005383 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009044 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006190 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003708 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009044 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006190 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006895 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003883 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003988 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005539 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003377 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008942 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005808 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008942 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004058 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003585 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005808 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003335 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009044 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006190 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004667 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006513 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003762 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006350 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006517 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005383 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006895 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003708 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003883 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003988 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009044 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006190 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008206 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.011813 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.011408 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008565 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003937 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007811 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005788 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003364 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003705 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.003315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2706 %
Double Excitation Contribution (+/-): 0.1804 % / 0.5490 %
||T1||/||T2|| : 11.6664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.694919 |
| 7 3 | 1 1 | 73 | | 0.694919 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003772 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003772 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005188 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005844 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003798 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007487 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.006231 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005956 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005188 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005844 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003798 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007487 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006231 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005956 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.015396 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007485 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008724 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.013285 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013361 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.009439 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.004629 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009311 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006762 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003924 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003508 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003460 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004332 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004591 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.012216 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.013285 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008217 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013361 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007867 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.009439 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.004629 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009311 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006762 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003924 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003508 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004332 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004591 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.015396 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.007485 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008724 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003460 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005352 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008807 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004267 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003711 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005777 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003432 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.009143 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.004675 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006865 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.003763 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006254 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006834 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005292 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003546 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008736 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006083 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005352 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008807 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004267 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003711 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005777 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003432 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004675 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006865 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003763 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006254 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006834 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005292 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003546 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008736 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006083 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009143 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004904 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004227 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.004099 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004833 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004331 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004904 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004227 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.012216 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008217 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007867 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.004099 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004833 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.003416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4436 %
Double Excitation Contribution (+/-): 0.5168 % / 1.0396 %
||T1||/||T2|| : 7.9530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.882566 |
| 5 1 | 2 2 | 30 | | -0.420695 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043124 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043124 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.034910 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.034910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024951
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2349802099 6.3941367739
2 0.4676841493 12.7263330753
3 0.6528588386 17.7651926932
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.063893484927632
@@ 6 2 -108.831189545557962
@@ 6 3 -108.646014856204104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7735 %
Double Excitation Contribution : 6.2265 %
||T1||/||T2|| : 3.8808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.956418 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063491 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.066431 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126900 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.105540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193673
Printed all double excitations greater than 0.049906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution : 2.8502 %
||T1||/||T2|| : 5.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.902646 |
| 5 2 | 2 1 | 34 | | -0.362401 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.036055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6023 %
Double Excitation Contribution : 6.3977 %
||T1||/||T2|| : 3.8250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.332816 |
| 5 2 | 2 1 | 34 | | 0.901377 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.108148 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.058244 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.096792 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | -0.059961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193497
Printed all double excitations greater than 0.050587
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2004497899 5.4545162478
2 0.4240366821 11.5386250747
3 0.6450484329 17.5526607410
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.098423904947609
@@ 6 2 -108.874837012787353
@@ 6 3 -108.653825261974404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2857 %
Double Excitation Contribution (+/-): 0.5351 % / 1.1792 %
||T1||/||T2|| : 7.5719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.977043 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.027937 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040615 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051727 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.040577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198278
Printed all double excitations greater than 0.026186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2226 %
Double Excitation Contribution (+/-): 0.1873 % / 0.5901 %
||T1||/||T2|| : 11.2975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.885789 |
| 5 2 | 2 1 | 34 | | -0.408093 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006751 |
| 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004111 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007421 |
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | 0.003932 |
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005290 |
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.003816 |
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005871 |
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | -0.003864 |
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.007301 |
| 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | -0.004653 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.004191 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.010270 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007421 |
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.003816 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004773 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.013593 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003975 |
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.003838 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | 0.009565 |
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.007233 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006896 |
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003857 |
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | 0.004300 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.016130 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.004163 |
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | -0.003925 |
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.004303 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | -0.007273 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005839 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007656 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.012841 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.013009 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | -0.009275 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | -0.011527 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.004658 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.004236 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.009510 |
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | 0.006034 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.003654 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.006332 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.012873 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.008450 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.004300 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.004788 |
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | 0.004468 |
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | -0.009627 |
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.004538 |
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.003870 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.004305 |
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003801 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.010682 |
| 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | -0.004214 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003869 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003820 |
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004582 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.005163 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.005102 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004205 |
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006067 |
| 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | 0.003913 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.009318 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005429 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.003990 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003786 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004660 |
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.003870 |
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.003948 |
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | -0.004149 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010266 |
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | -0.005159 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.003576 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.006809 |
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | 0.005648 |
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004351 |
| 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | -0.004410 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.005368 |
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.006955 |
| 5 1 2 1 | 18 19 1 2 | 50 46 | (+) 13100 | -0.003548 |
| 5 1 2 1 | 19 19 1 2 | 51 46 | (-) 13101 | -0.003590 |
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.004190 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.005453 |
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003766 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.007164 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | -0.004403 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.005270 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | -0.005097 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007869 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | -0.007859 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (-) 13043 | 0.003550 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | -0.005359 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | -0.005029 |
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.007395 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007244 |
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.004103 |
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.004277 |
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.004977 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004660 |
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | -0.003754 |
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004582 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004185 |
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004688 |
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.007589 |
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004280 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | -0.007126 |
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | 0.005152 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010417 |
| 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.003726 |
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | -0.004282 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.003999 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.006883 |
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004828 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.005149 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003797 |
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.003527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8211 %
Double Excitation Contribution (+/-): 0.6615 % / 1.5174 %
||T1||/||T2|| : 6.7003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.401752 |
| 5 2 | 2 1 | 34 | | 0.872291 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.042600 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | -0.029560 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.042816 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.048447 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | -0.030358 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | -0.029807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029522
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2349802099 6.3941367739
2 0.4676841493 12.7263330753
3 0.6528588386 17.7651926932
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.063893484927632
@@ 7 2 -108.831189545557962
@@ 7 3 -108.646014856204104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7735 %
Double Excitation Contribution : 6.2265 %
||T1||/||T2|| : 3.8808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.956418 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063491 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.066431 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.105540 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193673
Printed all double excitations greater than 0.049906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution : 2.8502 %
||T1||/||T2|| : 5.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.902646 |
| 5 3 | 2 1 | 42 | | -0.362401 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.036055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6023 %
Double Excitation Contribution : 6.3977 %
||T1||/||T2|| : 3.8250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.332816 |
| 5 3 | 2 1 | 42 | | 0.901377 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.108148 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.058244 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.096792 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | -0.059961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193497
Printed all double excitations greater than 0.050587
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2004497899 5.4545162478
2 0.4240366821 11.5386250747
3 0.6450484329 17.5526607410
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.098423904947595
@@ 7 2 -108.874837012787353
@@ 7 3 -108.653825261974404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2857 %
Double Excitation Contribution (+/-): 0.5351 % / 1.1792 %
||T1||/||T2|| : 7.5719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.977043 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.027937 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.040577 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051727 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198278
Printed all double excitations greater than 0.026186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2226 %
Double Excitation Contribution (+/-): 0.1873 % / 0.5901 %
||T1||/||T2|| : 11.2975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.885789 |
| 5 3 | 2 1 | 42 | | -0.408093 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006751 |
| 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004111 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007421 |
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003816 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007421 |
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | 0.003932 |
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | 0.005290 |
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | -0.003816 |
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005871 |
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | -0.003864 |
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.007301 |
| 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | -0.004653 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.004191 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.010270 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004773 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.013593 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003975 |
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.003838 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | 0.009565 |
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.007233 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006896 |
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003857 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.005149 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.009510 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.003654 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.006332 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.012873 |
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | -0.009627 |
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.004538 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.016130 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.004163 |
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | -0.003925 |
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.003870 |
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.004788 |
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | 0.004468 |
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | 0.004300 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | -0.007273 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.004305 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007656 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.013009 |
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | -0.011527 |
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.004236 |
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | 0.006034 |
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003801 |
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.004303 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.008450 |
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | -0.003754 |
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004185 |
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004582 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.010682 |
| 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | -0.004214 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003869 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004660 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010266 |
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | -0.005159 |
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | -0.004149 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003820 |
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004582 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.003576 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.006809 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.005163 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.005102 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004205 |
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004351 |
| 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | -0.004410 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004280 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.005368 |
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006067 |
| 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | 0.003913 |
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.006955 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005429 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.003990 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003786 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004688 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.005453 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004660 |
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.003870 |
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.003948 |
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003766 |
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | 0.005648 |
| 8 2 2 2 | 1 3 1 1 | 33 57 | (+) 18478 | -0.003548 |
| 8 2 2 2 | 2 3 1 1 | 34 57 | (-) 18479 | -0.003590 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.007164 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | -0.004403 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.005270 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | -0.005097 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007869 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | -0.007859 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (-) 18421 | 0.003550 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | -0.005359 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | -0.005029 |
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.007395 |
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.004190 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007244 |
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.004103 |
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.004277 |
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.004977 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.007589 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.009318 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003797 |
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.004658 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010417 |
| 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.003726 |
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | -0.004282 |
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.004300 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.003999 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | -0.007126 |
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | 0.005152 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003801 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004828 |
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005839 |
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.012841 |
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | 0.009275 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.006883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.003527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8211 %
Double Excitation Contribution (+/-): 0.6615 % / 1.5174 %
||T1||/||T2|| : 6.7003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.401752 |
| 5 3 | 2 1 | 42 | | 0.872291 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.042600 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | -0.029560 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.048447 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | -0.029807 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.042816 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | 0.030358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029522
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2407795032 6.5519435702
2 0.2692442940 7.3265099312
3 0.7530023571 20.4902364502
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.058094191693343
@@ 8 2 -109.029629400818038
@@ 8 3 -108.545871337741787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4225 %
Double Excitation Contribution : 2.5775 %
||T1||/||T2|| : 6.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.690860 |
| 7 2 | 1 1 | 17 | | -0.690855 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.007597 |
| 5 4 1 1 | 19 1 1 1 | 19 1 | 19 | 0.006540 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.007597 |
| 5 4 1 1 | 6 1 2 1 | 34 1 | 34 | -0.006540 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.010301 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.012059 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | 1531 | -0.007516 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.010303 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.012059 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | 1546 | 0.007516 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.015043 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.012762 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.011871 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.015044 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.012762 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.011870 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008588 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.031083 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.021132 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.018689 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007921 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008276 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010573 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008436 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.027346 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.024675 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.018462 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007639 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.008276 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008817 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011135 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008458 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.031084 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.021133 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.018689 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007921 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008276 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008815 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010572 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008436 |
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | -0.006505 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011136 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008458 |
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | 0.006505 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008592 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.027345 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.024674 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.018462 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007639 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.008276 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.011108 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006879 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018892 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011950 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018892 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011950 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007224 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007105 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007106 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018942 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018942 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012589 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012588 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.011108 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006879 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018892 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011950 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018893 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011950 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007222 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018943 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007106 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007107 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018943 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012589 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012589 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008590 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008276 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006923 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011035 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006945 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.008276 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008816 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006845 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007004 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007078 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.009367 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010473 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008590 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.008276 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.009367 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006944 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010471 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006923 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008276 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008816 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006844 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007003 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011034 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.006422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9146 %
Double Excitation Contribution : 3.0854 %
||T1||/||T2|| : 5.6045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.690502 |
| 7 2 | 1 1 | 17 | | 0.690503 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.043891 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.043891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6406 %
Double Excitation Contribution : 6.3594 %
||T1||/||T2|| : 3.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.675805 |
| 7 2 | 2 1 | 18 | | 0.675828 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.069633 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.080709 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.069624 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.080716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193536
Printed all double excitations greater than 0.050436
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2000682137 5.4441330319
2 0.2381769217 6.4811237264
3 0.7496399058 20.3987394967
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.098805481122056
@@ 8 2 -109.060696773146063
@@ 8 3 -108.549233789018544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2706 %
Double Excitation Contribution (+/-): 0.1804 % / 0.5490 %
||T1||/||T2|| : 11.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.694926 |
| 7 2 | 1 1 | 17 | | 0.694913 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003771 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003772 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005189 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005844 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003798 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005188 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005844 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003798 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.007487 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.006231 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005956 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.007487 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.006231 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005957 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.013083 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.009685 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008439 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005441 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004279 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015595 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.011161 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.009725 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.004136 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004196 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.013084 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009686 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008439 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005441 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004279 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004196 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.012215 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015593 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.008217 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.011161 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007867 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.009725 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.004135 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005352 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008808 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005777 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004267 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003712 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003432 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009143 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.004677 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.006865 |
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003764 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003545 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.006254 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006834 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.005292 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004833 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008737 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006083 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.005352 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004267 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003712 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008808 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005777 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003431 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008737 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.004675 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.006865 |
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003764 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.006254 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006834 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.005292 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003545 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004833 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006083 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009143 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004904 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004227 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005259 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004099 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004330 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003460 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003724 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004904 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004227 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007867 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004099 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003724 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004330 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.012216 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008217 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005260 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.003416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0471 %
Double Excitation Contribution (+/-): 0.2168 % / 0.7361 %
||T1||/||T2|| : 10.1954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.696446 |
| 7 2 | 1 1 | 17 | | 0.696452 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.021803 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.021803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2086 %
Double Excitation Contribution (+/-): 0.4065 % / 1.3849 %
||T1||/||T2|| : 7.4043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.688756 |
| 7 2 | 2 1 | 18 | | 0.688792 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.030585 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.036061 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.030580 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.036067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026768
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.2988736948485666
Iter. 1: Coupled cluster CCSD energy : -109.0685609735200359
Iter. 2: Coupled cluster CCSD energy : -109.1565796533420354
Iter. 3: Coupled cluster CCSD energy : -109.1620457061618339
Iter. 4: Coupled cluster CCSD energy : -109.1681924900956489
Iter. 5: Coupled cluster CCSD energy : -109.1702314814159394
Iter. 6: Coupled cluster CCSD energy : -109.1707468732978441
Iter. 7: Coupled cluster CCSD energy : -109.1709077613642194
Iter. 8: Coupled cluster CCSD energy : -109.1709629767360923
Iter. 9: Coupled cluster CCSD energy : -109.1709638835059621
Iter. 10: Coupled cluster CCSD energy : -109.1709638066121926
Iter. 11: Coupled cluster CCSD energy : -109.1709640806321460
Iter. 12: Coupled cluster CCSD energy : -109.1709639661796558
Iter. 13: Coupled cluster CCSD energy : -109.1709640741911755
Iter. 14: Coupled cluster CCSD energy : -109.1709640437337185
Iter. 15: Coupled cluster CCSD energy : -109.1709640879399217
Iter. 16: Coupled cluster CCSD energy : -109.1709641100448493
Iter. 17: Coupled cluster CCSD energy : -109.1709641223687441
Iter. 18: Coupled cluster CCSD energy : -109.1709641159447983
CCSD energy converged to within 0.10D-07 is -109.170964115945
Final 2-norm of the CC vector function: 1.51716967D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6816630468
Total RSTAR energy: -109.2988736948
Total CCSD energy: -109.1709641159
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3186074247 8.6697490457
2 0.4520130282 12.2999001776
3 0.4579236458 12.4607362640
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.852356691244850
@@ 1 2 -108.718951087767223
@@ 1 3 -108.713040470169716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3439 %
Double Excitation Contribution : 98.6561 %
||T1||/||T2|| : 0.1167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.068631 |
| 2 2 | 2 1 | 56 | | -0.026792 |
| 3 3 | 1 1 | 70 | | -0.068631 |
| 3 3 | 2 1 | 71 | | -0.026792 |
| 5 5 | 1 1 | 85 | | -0.029825 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.387509 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.387509 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.023186
Printed all double excitations greater than 0.198652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5715 %
Double Excitation Contribution : 85.4285 %
||T1||/||T2|| : 0.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.250896 |
| 3 3 | 1 1 | 70 | | -0.250896 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.567341 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.567341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8773
Printed all single excitations greater than 0.076345
Printed all double excitations greater than 0.184855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3626 %
Double Excitation Contribution : 99.6374 %
||T1||/||T2|| : 0.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.037613 |
| 2 2 | 2 1 | 56 | | 0.012712 |
| 3 3 | 1 1 | 70 | | -0.037613 |
| 3 3 | 2 1 | 71 | | -0.012712 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.659008 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.659008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.012043
Printed all double excitations greater than 0.199637
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5067514715 13.7894089906
2 0.5272357781 14.3468153262
3 0.5655665878 15.3898497162
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.664212644421525
@@ 1 2 -108.643728337876894
@@ 1 3 -108.605397528170968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1710 %
Double Excitation Contribution (+/-): 64.3643 % / 13.4647 %
||T1||/||T2|| : 0.5337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.271809 |
| 3 3 | 1 1 | 70 | | -0.271809 |
| 5 5 | 1 1 | 85 | | 0.198339 |
| 5 5 | 2 1 | 86 | | -0.097207 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.199507 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.199507 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.745906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.094172
Printed all double excitations greater than 0.176442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2733 %
Double Excitation Contribution (+/-): 0.3905 % / 1.3362 %
||T1||/||T2|| : 7.5442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.958222 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037940 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.0764 %
Double Excitation Contribution (+/-): 1.1850 % / 38.7387 %
||T1||/||T2|| : 1.2267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.676240 |
| 5 5 | 2 1 | 86 | | -0.311530 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.373651 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | 0.194040 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.373651 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | 0.194040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.155018
Printed all double excitations greater than 0.126370
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3921004140 10.6695950130
2 0.4998450370 13.6014753475
3 0.5239538112 14.2575084655
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.778863701988996
@@ 2 2 -108.671119078933756
@@ 2 3 -108.647010304720482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8516 %
Double Excitation Contribution : 63.1484 %
||T1||/||T2|| : 0.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.586853 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.182101 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.595435 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.426468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.121411
Printed all double excitations greater than 0.158932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5050 %
Double Excitation Contribution : 65.4950 %
||T1||/||T2|| : 0.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.141741 |
| 6 5 | 1 1 | 66 | | 0.559984 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.566972 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.473567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.117482
Printed all double excitations greater than 0.161858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.0196 %
Double Excitation Contribution : 54.9804 %
||T1||/||T2|| : 0.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.364244 |
| 6 5 | 1 1 | 66 | | 0.545114 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.414314 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.479230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.134193
Printed all double excitations greater than 0.148298
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3716719235 10.1137075101
2 0.3859863444 10.5032227159
3 0.4499086122 12.2426361070
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.799292192456406
@@ 2 2 -108.784977771593219
@@ 2 3 -108.721055503707049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5403 %
Double Excitation Contribution (+/-): 0.1383 % / 9.3214 %
||T1||/||T2|| : 3.0937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.935084 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.157111 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.210678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.190305
Printed all double excitations greater than 0.061513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5817 %
Double Excitation Contribution (+/-): 9.9305 % / 82.4878 %
||T1||/||T2|| : 0.2864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.062771 |
| 2 1 | 1 2 | 16 | | -0.160116 |
| 6 5 | 1 1 | 66 | | 0.194559 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.302456 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.615692 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.614205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.055070
Printed all double excitations greater than 0.192269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4895 %
Double Excitation Contribution (+/-): 32.1165 % / 36.3940 %
||T1||/||T2|| : 0.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.542394 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.551047 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.453382 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.344512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.112231
Printed all double excitations greater than 0.165542
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3921004140 10.6695950130
2 0.4998450370 13.6014753475
3 0.5239538112 14.2575084655
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.778863701988996
@@ 3 2 -108.671119078933756
@@ 3 3 -108.647010304720496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8516 %
Double Excitation Contribution : 63.1484 %
||T1||/||T2|| : 0.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.586853 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.595435 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.182101 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.426468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.121411
Printed all double excitations greater than 0.158932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5050 %
Double Excitation Contribution : 65.4950 %
||T1||/||T2|| : 0.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.141741 |
| 7 5 | 1 1 | 66 | | 0.559984 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.473567 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.566972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.117482
Printed all double excitations greater than 0.161858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.0196 %
Double Excitation Contribution : 54.9804 %
||T1||/||T2|| : 0.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.364244 |
| 7 5 | 1 1 | 66 | | 0.545114 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.414314 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.479230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.134193
Printed all double excitations greater than 0.148298
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3716719235 10.1137075101
2 0.3859863444 10.5032227159
3 0.4499086122 12.2426361070
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.799292192456420
@@ 3 2 -108.784977771593233
@@ 3 3 -108.721055503707049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5403 %
Double Excitation Contribution (+/-): 0.1383 % / 9.3214 %
||T1||/||T2|| : 3.0937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.935084 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.157111 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.210678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.190305
Printed all double excitations greater than 0.061513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5817 %
Double Excitation Contribution (+/-): 9.9305 % / 82.4878 %
||T1||/||T2|| : 0.2864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.062771 |
| 3 1 | 1 2 | 16 | | -0.160116 |
| 7 5 | 1 1 | 66 | | 0.194559 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.615692 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.302456 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.614205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.055070
Printed all double excitations greater than 0.192269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4895 %
Double Excitation Contribution (+/-): 32.1165 % / 36.3940 %
||T1||/||T2|| : 0.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.542394 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.453382 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.551047 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.344512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.112231
Printed all double excitations greater than 0.165542
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3791619575 10.3175217024
2 0.4520129185 12.2998971927
3 0.4579234521 12.4607309938
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.791802158479200
@@ 4 2 -108.718951197462644
@@ 4 3 -108.713040663845931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0305 %
Double Excitation Contribution : 99.9695 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011787 |
| 2 3 | 11 1 | 42 | | 0.003578 |
| 3 2 | 5 1 | 21 | | -0.011787 |
| 3 2 | 11 1 | 27 | | -0.003578 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.489233 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.489235 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.489233 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.489234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.003492
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4775 %
Double Excitation Contribution : 91.5225 %
||T1||/||T2|| : 0.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.191371 |
| 3 2 | 1 1 | 17 | | -0.191371 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.550205 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.315274 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.315274 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.550206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.058232
Printed all double excitations greater than 0.191335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1879 %
Double Excitation Contribution : 99.8121 %
||T1||/||T2|| : 0.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.027074 |
| 2 3 | 2 1 | 33 | | 0.009149 |
| 3 2 | 1 1 | 17 | | 0.027074 |
| 3 2 | 2 1 | 18 | | 0.009149 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.361871 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.587490 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.587491 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.361871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.008669
Printed all double excitations greater than 0.199812
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3173183789 8.6346723250
2 0.3766760201 10.2498759069
3 0.4743263442 12.9070763926
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.853645737048936
@@ 4 2 -108.794288095796929
@@ 4 3 -108.696637771757167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3379 %
Double Excitation Contribution (+/-): 0.0759 % / 99.5862 %
||T1||/||T2|| : 0.0582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.035945 |
| 3 2 | 1 1 | 17 | | -0.035945 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488724 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.481303 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.481303 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.011626
Printed all double excitations greater than 0.199662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4196 %
Double Excitation Contribution (+/-): 0.1776 % / 98.4028 %
||T1||/||T2|| : 0.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.078526 |
| 3 2 | 1 1 | 17 | | -0.078526 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.496150 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.470306 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.470306 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.496150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.023829
Printed all double excitations greater than 0.198575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8026 %
Double Excitation Contribution (+/-): 6.3430 % / 72.8545 %
||T1||/||T2|| : 0.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.300673 |
| 3 2 | 1 1 | 17 | | 0.300673 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.250421 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.369604 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.399004 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.399004 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.369604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.091220
Printed all double excitations greater than 0.177986
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1983487473 5.3973439706
2 0.3279622407 8.9243065385
3 0.5456284686 14.8473058957
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.972615368633882
@@ 5 2 -108.843001875226349
@@ 5 3 -108.625335647318281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2171 %
Double Excitation Contribution : 4.7829 %
||T1||/||T2|| : 4.4618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.683063 |
| 7 3 | 1 1 | 73 | | -0.683063 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.064716 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.049499 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.064716 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.049499 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057779 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5142 %
Double Excitation Contribution : 4.4858 %
||T1||/||T2|| : 4.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.551409 |
| 5 1 | 2 2 | 30 | | 0.350007 |
| 6 2 | 1 1 | 57 | | 0.504201 |
| 7 3 | 1 1 | 73 | | 0.504201 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.047776 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0256 %
Double Excitation Contribution : 5.9744 %
||T1||/||T2|| : 3.9671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.785825 |
| 5 1 | 2 2 | 30 | | 0.269612 |
| 6 2 | 1 1 | 57 | | 0.288256 |
| 7 3 | 1 1 | 73 | | 0.288256 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.052820 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.066529 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.070880 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.070880 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.054628 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.054628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.193934
Printed all double excitations greater than 0.048885
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0618269645 1.6823972859
2 0.1250210855 3.4019967911
3 0.3543863145 9.6433421637
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.109137151431000
@@ 5 2 -109.045943030472429
@@ 5 3 -108.816577801405089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4052 %
Double Excitation Contribution (+/-): 0.1722 % / 0.4226 %
||T1||/||T2|| : 12.9277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690616 |
| 7 3 | 1 1 | 73 | | 0.690616 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004198 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003593 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004198 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003593 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003880 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004902 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006122 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005452 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004992 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003880 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004902 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006122 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005452 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004992 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007086 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003376 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004847 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003190 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003689 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004156 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.008071 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004847 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008890 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005994 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006714 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004806 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003187 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003339 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003289 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.007086 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003376 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003190 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003689 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004156 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003167 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003167 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006620 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003790 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004396 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003545 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004396 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003477 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010351 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004920 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004074 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006382 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010351 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006382 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003316 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003890 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003338 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003678 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003243 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012354 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003491 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005328 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004541 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005462 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004237 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.003701 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010553 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006707 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003325 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010553 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006707 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006671 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003733 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003590 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003691 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003396 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006620 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003790 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010351 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003678 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003243 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004396 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003545 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003477 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006382 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010351 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004920 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004074 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006382 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003890 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003316 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003338 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004396 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010553 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006707 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005328 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004541 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005462 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004237 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006671 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003325 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003733 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003590 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003701 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010553 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006707 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012354 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003491 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003691 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003396 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008071 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008890 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005994 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006714 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004806 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003187 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003339 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2931 %
Double Excitation Contribution (+/-): 0.0928 % / 0.6141 %
||T1||/||T2|| : 11.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.694584 |
| 7 3 | 1 1 | 73 | | 0.694584 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.017091 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.017091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8089 %
Double Excitation Contribution (+/-): 0.2020 % / 0.9891 %
||T1||/||T2|| : 9.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.854317 |
| 5 1 | 2 2 | 30 | | -0.471749 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031058 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021827
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2002870552 5.4500880100
2 0.4012238587 10.9178565724
3 0.6114546087 16.6385262831
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.970677060794429
@@ 6 2 -108.769740257277292
@@ 6 3 -108.559509507290201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5169 %
Double Excitation Contribution : 5.4831 %
||T1||/||T2|| : 4.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.960977 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051165 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.051563 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.120285 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.070494 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.047754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8993 %
Double Excitation Contribution : 4.1007 %
||T1||/||T2|| : 4.8359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.875806 |
| 5 2 | 2 1 | 34 | | -0.403328 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.058681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3718 %
Double Excitation Contribution : 19.6282 %
||T1||/||T2|| : 2.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.287528 |
| 5 2 | 2 1 | 34 | | 0.760674 |
| 6 1 | 1 1 | 1 | | 0.348570 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.254719 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.166646 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.164961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.179301
Printed all double excitations greater than 0.088607
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1572994801 4.2803365882
2 0.3546880243 9.6515521042
3 0.6095946398 16.5879139566
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.013664635876495
@@ 6 2 -108.816276091633995
@@ 6 3 -108.561369476118614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.1850 % / 1.0480 %
||T1||/||T2|| : 8.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.978971 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.023320 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028778 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.042004 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0574 %
Double Excitation Contribution (+/-): 0.1296 % / 0.8130 %
||T1||/||T2|| : 10.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.867540 |
| 5 2 | 2 1 | 34 | | -0.443261 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.023398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3522 %
Double Excitation Contribution (+/-): 0.2768 % / 2.3710 %
||T1||/||T2|| : 6.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.443275 |
| 5 2 | 2 1 | 34 | | 0.850998 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.042609 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.048650 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.045252 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.063493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032544
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2002870552 5.4500880100
2 0.4012238587 10.9178565724
3 0.6114546087 16.6385262831
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.970677060794429
@@ 7 2 -108.769740257277292
@@ 7 3 -108.559509507290201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5169 %
Double Excitation Contribution : 5.4831 %
||T1||/||T2|| : 4.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.960977 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051165 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.051563 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.070494 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.120285 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.047754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8993 %
Double Excitation Contribution : 4.1007 %
||T1||/||T2|| : 4.8359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.875806 |
| 5 3 | 2 1 | 42 | | -0.403328 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.058681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3718 %
Double Excitation Contribution : 19.6282 %
||T1||/||T2|| : 2.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.287528 |
| 5 3 | 2 1 | 42 | | 0.760674 |
| 7 1 | 1 1 | 1 | | 0.348570 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.166646 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.254719 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.164961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.179301
Printed all double excitations greater than 0.088607
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1572994801 4.2803365882
2 0.3546880243 9.6515521042
3 0.6095946398 16.5879139566
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.013664635876509
@@ 7 2 -108.816276091633995
@@ 7 3 -108.561369476118614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.1850 % / 1.0480 %
||T1||/||T2|| : 8.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.978971 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.023320 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.042004 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028778 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0574 %
Double Excitation Contribution (+/-): 0.1296 % / 0.8130 %
||T1||/||T2|| : 10.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.867540 |
| 5 3 | 2 1 | 42 | | -0.443261 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.023398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3522 %
Double Excitation Contribution (+/-): 0.2768 % / 2.3710 %
||T1||/||T2|| : 6.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.443275 |
| 5 3 | 2 1 | 42 | | 0.850998 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.048650 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.042609 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.045252 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.063493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032544
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1760011551 4.7892350533
2 0.1983490307 5.3973516814
3 0.7058842415 19.2080873035
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.994962960826612
@@ 8 2 -108.972615085268842
@@ 8 3 -108.465079874434892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6944 %
Double Excitation Contribution : 3.3056 %
||T1||/||T2|| : 5.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.687470 |
| 7 2 | 1 1 | 17 | | -0.687470 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.007663 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.007663 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.009325 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.009325 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.011907 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010166 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.009751 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.011907 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010166 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.009751 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010863 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.034634 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.018861 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.017643 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007425 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010782 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010505 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007646 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.027287 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.023712 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.017687 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010782 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011811 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007840 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.012630 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007890 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.034634 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.018861 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.017643 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007425 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010782 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011811 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007840 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010505 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007646 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.012630 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007890 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010863 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.027287 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.023712 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.017687 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010782 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012571 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007707 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020897 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008208 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012696 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020897 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012696 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008208 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008477 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008477 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021475 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021475 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013532 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013532 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012571 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007707 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008208 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008208 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020897 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012696 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020897 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012696 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021475 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008477 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008477 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021475 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013532 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013532 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010863 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.012968 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010782 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.024769 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.016658 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012924 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008339 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015427 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008582 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010782 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011811 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007377 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007743 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.007840 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.017422 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.021510 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013302 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010863 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.012924 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010782 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.017422 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.021510 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.012968 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008582 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013302 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008339 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010782 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011811 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007377 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.007840 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024769 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.016658 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015427 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.007273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2172 %
Double Excitation Contribution : 4.7828 %
||T1||/||T2|| : 4.4618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.683062 |
| 7 2 | 1 1 | 17 | | 0.683062 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.057779 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.057779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6490 %
Double Excitation Contribution : 13.3510 %
||T1||/||T2|| : 2.5476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.647827 |
| 7 2 | 2 1 | 18 | | 0.647838 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.103526 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.101453 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.103525 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.101455 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.129125 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.088916 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.088914 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.129124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.186171
Printed all double excitations greater than 0.073078
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1250205306 3.4019816932
2 0.1631183933 4.4386772720
3 0.7066193793 19.2280914197
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.045943585310511
@@ 8 2 -109.007845722638223
@@ 8 3 -108.464344736669730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2931 %
Double Excitation Contribution (+/-): 0.0928 % / 0.6141 %
||T1||/||T2|| : 11.8513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.694583 |
| 7 2 | 1 1 | 17 | | 0.694583 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004175 |
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003616 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004175 |
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003616 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004153 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004936 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004153 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004936 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006615 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005411 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005244 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006615 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005411 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005244 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008666 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007163 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005443 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005555 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003802 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.014546 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008939 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008056 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003490 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008666 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007163 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005443 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005555 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003802 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.014546 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008939 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008056 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003490 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006334 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003855 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010583 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003967 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003528 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006431 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004997 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004147 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003557 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003471 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003857 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012790 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003522 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005249 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004113 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.003573 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005286 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003671 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003462 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003528 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.003865 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004794 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003414 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010499 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006662 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003563 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003383 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006334 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003855 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003528 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003857 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004997 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004147 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010583 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006431 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003471 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003557 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003967 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010499 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005249 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.003573 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005286 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003671 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004113 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003462 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003414 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.003865 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003528 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004794 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006662 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012790 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003522 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003563 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003383 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005101 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005322 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003473 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009548 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.006346 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005074 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006924 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003971 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005673 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005817 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003639 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003886 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.003893 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006683 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004039 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005101 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005322 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003473 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005074 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005673 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006683 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003971 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004039 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005817 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003639 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.003893 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009548 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006346 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006924 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8691 %
Double Excitation Contribution (+/-): 0.1098 % / 1.0211 %
||T1||/||T2|| : 9.3500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.694953 |
| 7 2 | 1 1 | 17 | | 0.694953 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.028748 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.028748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5027 %
Double Excitation Contribution (+/-): 0.3932 % / 3.1041 %
||T1||/||T2|| : 5.2530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.680752 |
| 7 2 | 2 1 | 18 | | 0.680759 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.038311 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.060270 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.038311 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.060271 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.040673 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.040673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037402
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.1709641159447983
Iter. 1: Coupled cluster CC3 energy : -109.2361621182825786
Iter. 2: Coupled cluster CC3 energy : -109.2178498646931075
Iter. 3: Coupled cluster CC3 energy : -109.2199327098282424
Iter. 4: Coupled cluster CC3 energy : -109.2206540887843005
Iter. 5: Coupled cluster CC3 energy : -109.2210900963623317
Iter. 6: Coupled cluster CC3 energy : -109.2213394905848673
Iter. 7: Coupled cluster CC3 energy : -109.2214142034992648
Iter. 8: Coupled cluster CC3 energy : -109.2214313255633016
Iter. 9: Coupled cluster CC3 energy : -109.2214343460918826
Iter. 10: Coupled cluster CC3 energy : -109.2214330803483620
Iter. 11: Coupled cluster CC3 energy : -109.2214341063369432
Iter. 12: Coupled cluster CC3 energy : -109.2214341660356069
Iter. 13: Coupled cluster CC3 energy : -109.2214342737539141
Iter. 14: Coupled cluster CC3 energy : -109.2214343233685412
Iter. 15: Coupled cluster CC3 energy : -109.2214343495509183
Iter. 16: Coupled cluster CC3 energy : -109.2214343591446806
CC3 energy converged to within 0.10D-07 is -109.221434359145
Final 2-norm of the CC vector function: 3.16032302D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6816630468
Total RSTAR energy: -109.1709641159
Total CC3 energy: -109.2214343591
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.457924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2400895843 6.5331699241
2 0.3687705390 10.0347568224
3 0.3810606616 10.3691880693
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.981344774811561
@@ 1 2 -108.852663820130260
@@ 1 3 -108.840373697573398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8931 %
Double Excitation Contribution : 99.1069 %
||T1||/||T2|| : 0.0949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.021874 |
| 2 2 | 1 1 | 55 | | -0.055751 |
| 2 2 | 2 1 | 56 | | -0.022201 |
| 3 3 | 1 1 | 70 | | -0.055751 |
| 3 3 | 2 1 | 71 | | -0.022201 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384106 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384106 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.018900
Printed all double excitations greater than 0.199105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5358 %
Double Excitation Contribution : 99.4642 %
||T1||/||T2|| : 0.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.043455 |
| 2 2 | 2 1 | 56 | | 0.018486 |
| 3 3 | 1 1 | 70 | | -0.043455 |
| 3 3 | 2 1 | 71 | | -0.018486 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.275825 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.275825 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.583551 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.583551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.014640
Printed all double excitations greater than 0.199463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1264 %
Double Excitation Contribution : 94.8736 %
||T1||/||T2|| : 0.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.144504 |
| 2 2 | 2 1 | 56 | | 0.052404 |
| 3 3 | 1 1 | 70 | | -0.144504 |
| 3 3 | 2 1 | 71 | | -0.052404 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.512913 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.512913 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.346389 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.346389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9019
Printed all single excitations greater than 0.045283
Printed all double excitations greater than 0.194806
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= 0.381061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242748 6.605507
2 0.372044 10.123839
3 0.383543 10.436736
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= 0.383543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242667 6.603295
2 0.371944 10.121106
3 0.383469 10.434733
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.837964958516821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9086 %
Double Excitation Contribution : 99.0914 %
||T1||/||T2|| : 0.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.021572 |
| 2 2 | 1 1 | 55 | | -0.056300 |
| 2 2 | 2 1 | 56 | | -0.022394 |
| 3 3 | 1 1 | 70 | | -0.056300 |
| 3 3 | 2 1 | 71 | | -0.022394 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384226 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384226 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.019064
Printed all double excitations greater than 0.199089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5566 %
Double Excitation Contribution : 99.4434 %
||T1||/||T2|| : 0.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.044615 |
| 2 2 | 2 1 | 56 | | 0.018593 |
| 3 3 | 1 1 | 70 | | -0.044615 |
| 3 3 | 2 1 | 71 | | -0.018593 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.273494 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.273494 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.586616 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.586616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9179
Printed all single excitations greater than 0.014921
Printed all double excitations greater than 0.199443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3647 %
Double Excitation Contribution : 94.6353 %
||T1||/||T2|| : 0.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.148129 |
| 2 2 | 2 1 | 56 | | 0.053142 |
| 3 3 | 1 1 | 70 | | -0.148129 |
| 3 3 | 2 1 | 71 | | -0.053142 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.514729 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.514729 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.342449 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.342449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9022
Printed all single excitations greater than 0.046324
Printed all double excitations greater than 0.194561
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= 0.371944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243033 6.613278
2 0.372417 10.133980
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= 0.372417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243030 6.613194
2 0.372398 10.133469
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.849036217604706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9097 %
Double Excitation Contribution : 99.0903 %
||T1||/||T2|| : 0.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.021554 |
| 2 2 | 1 1 | 55 | | -0.056335 |
| 2 2 | 2 1 | 56 | | -0.022418 |
| 3 3 | 1 1 | 70 | | -0.056335 |
| 3 3 | 2 1 | 71 | | -0.022418 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384243 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384243 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.019076
Printed all double excitations greater than 0.199088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5626 %
Double Excitation Contribution : 99.4374 %
||T1||/||T2|| : 0.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.044918 |
| 2 2 | 2 1 | 56 | | 0.018644 |
| 3 3 | 1 1 | 70 | | -0.044918 |
| 3 3 | 2 1 | 71 | | -0.018644 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.273558 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.273558 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.586734 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.586734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9181
Printed all single excitations greater than 0.015002
Printed all double excitations greater than 0.199437
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247134 6.724847
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247020 6.721743
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247023 6.721836
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.974411441943630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9340 %
Double Excitation Contribution : 99.0660 %
||T1||/||T2|| : 0.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.021114 |
| 2 2 | 1 1 | 55 | | -0.057166 |
| 2 2 | 2 1 | 56 | | -0.022714 |
| 3 3 | 1 1 | 70 | | -0.057166 |
| 3 3 | 2 1 | 71 | | -0.022714 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384507 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384507 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.748730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.019328
Printed all double excitations greater than 0.199064
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.565567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4065099234 11.0616977097
2 0.4734607023 12.8835210776
3 0.5057974374 13.7634484011
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.814924435784889
@@ 1 2 -108.747973656881911
@@ 1 3 -108.715636921759824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9012 %
Double Excitation Contribution (+/-): 78.7412 % / 18.3576 %
||T1||/||T2|| : 0.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.037003 |
| 2 2 | 1 1 | 55 | | -0.047443 |
| 3 3 | 1 1 | 70 | | -0.047443 |
| 5 5 | 1 1 | 85 | | 0.122230 |
| 5 5 | 2 1 | 86 | | -0.066059 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.236100 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.236100 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.810691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8910
Printed all single excitations greater than 0.034066
Printed all double excitations greater than 0.197077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9617 %
Double Excitation Contribution (+/-): 0.9691 % / 82.0692 %
||T1||/||T2|| : 0.4520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.176733 |
| 5 5 | 1 1 | 85 | | 0.326782 |
| 5 5 | 2 1 | 86 | | -0.130258 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.553846 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | 0.280972 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.553846 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | 0.280972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.082369
Printed all double excitations greater than 0.182251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6232 %
Double Excitation Contribution (+/-): 0.4500 % / 1.9267 %
||T1||/||T2|| : 6.4089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.960218 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.038264 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.038264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030834
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= 0.505797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409494 11.142892
2 0.475942 12.951041
3 0.506903 13.793540
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= 0.506903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409443 11.141518
2 0.475902 12.949949
3 0.506888 13.793131
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.714546117331267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0831 %
Double Excitation Contribution (+/-): 78.6110 % / 18.3059 %
||T1||/||T2|| : 0.1784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.037933 |
| 2 2 | 1 1 | 55 | | -0.053450 |
| 3 3 | 1 1 | 70 | | -0.053450 |
| 5 5 | 1 1 | 85 | | 0.123359 |
| 5 5 | 2 1 | 86 | | -0.066574 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.235714 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.235714 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.810116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8912
Printed all single excitations greater than 0.035117
Printed all double excitations greater than 0.196893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4137 %
Double Excitation Contribution (+/-): 0.9559 % / 81.6304 %
||T1||/||T2|| : 0.4592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.182564 |
| 5 5 | 1 1 | 85 | | 0.329918 |
| 5 5 | 2 1 | 86 | | -0.131446 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.551899 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | 0.280911 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.551899 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | 0.280911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.083460
Printed all double excitations greater than 0.181754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6291 %
Double Excitation Contribution (+/-): 0.4472 % / 1.9238 %
||T1||/||T2|| : 6.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.959986 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.038241 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.038241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030796
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= 0.475902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242212 6.590922
2 0.410926 11.181877
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= 0.410926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244439 6.651531
2 0.413915 11.263208
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= 0.413915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244339 6.648796
2 0.413781 11.259542
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= 0.413781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244343 6.648920
2 0.413786 11.259695
Converged root to diff. -0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.807648183213601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2893 %
Double Excitation Contribution (+/-): 0.0666 % / 99.6441 %
||T1||/||T2|| : 0.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.033216 |
| 2 2 | 5 1 | 59 | | -0.011027 |
| 3 3 | 1 1 | 70 | | 0.033217 |
| 3 3 | 5 1 | 74 | | 0.011027 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.969294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.010757
Printed all double excitations greater than 0.199711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3729 %
Double Excitation Contribution (+/-): 78.3983 % / 18.2289 %
||T1||/||T2|| : 0.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.039277 |
| 2 2 | 1 1 | 55 | | -0.061921 |
| 3 3 | 1 1 | 70 | | -0.061921 |
| 5 5 | 1 1 | 85 | | 0.125123 |
| 5 5 | 2 1 | 86 | | -0.067368 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.235130 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.235130 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.809204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8915
Printed all single excitations greater than 0.036731
Printed all double excitations greater than 0.196598
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249689 6.794389
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249529 6.790042
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249534 6.790172
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.971900120499583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2904 %
Double Excitation Contribution (+/-): 0.0665 % / 99.6431 %
||T1||/||T2|| : 0.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.033266 |
| 2 2 | 5 1 | 59 | | -0.011058 |
| 3 3 | 1 1 | 70 | | 0.033266 |
| 3 3 | 5 1 | 74 | | 0.011058 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.969188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.010778
Printed all double excitations greater than 0.199709
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3062327388 8.3330167126
2 0.4092147217 11.1352990161
3 0.4745517443 12.9132098412
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.915201620363788
@@ 2 2 -108.812219637460871
@@ 2 3 -108.746882614862812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0517 %
Double Excitation Contribution : 87.9483 %
||T1||/||T2|| : 0.3702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.071294 |
| 6 5 | 1 1 | 66 | | 0.330214 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210568 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.680204 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.555944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.069431
Printed all double excitations greater than 0.187562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3112 %
Double Excitation Contribution : 96.6888 %
||T1||/||T2|| : 0.1851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.048027 |
| 2 1 | 1 2 | 16 | | -0.049192 |
| 6 5 | 1 1 | 66 | | 0.161798 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.397623 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.816951 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.264651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.036393
Printed all double excitations greater than 0.196661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9784 %
Double Excitation Contribution : 36.0216 %
||T1||/||T2|| : 1.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.783764 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.282748 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.231069 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.221278 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.148078 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.182210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.159973
Printed all double excitations greater than 0.120036
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= 0.474552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308610 8.397707
2 0.411579 11.199636
3 0.475698 12.944400
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= 0.475698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308556 8.396242
2 0.411526 11.198182
3 0.475679 12.943896
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.745754910094078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3501 %
Double Excitation Contribution : 87.6499 %
||T1||/||T2|| : 0.3754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.072208 |
| 6 5 | 1 1 | 66 | | 0.334354 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210021 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.679423 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.554533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.070285
Printed all double excitations greater than 0.187243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4767 %
Double Excitation Contribution : 96.5233 %
||T1||/||T2|| : 0.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.049529 |
| 2 1 | 1 2 | 16 | | -0.049802 |
| 6 5 | 1 1 | 66 | | 0.166072 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.394304 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.816498 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.267109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.037292
Printed all double excitations greater than 0.196493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.4013 %
Double Excitation Contribution : 35.5987 %
||T1||/||T2|| : 1.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.786598 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.272562 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.230868 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.220782 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.148617 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.119620 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.183401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.160501
Printed all double excitations greater than 0.119329
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= 0.411526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311478 8.475755
2 0.414446 11.277639
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= 0.414446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311351 8.472283
2 0.414317 11.274136
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= 0.414317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311357 8.472444
2 0.414322 11.274288
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.807111873142517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7213 %
Double Excitation Contribution : 87.2787 %
||T1||/||T2|| : 0.3818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.073267 |
| 6 5 | 1 1 | 66 | | 0.339444 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209400 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.678448 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.552737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.071334
Printed all double excitations greater than 0.186846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6933 %
Double Excitation Contribution : 96.3067 %
||T1||/||T2|| : 0.1958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.051453 |
| 2 1 | 1 2 | 16 | | -0.050412 |
| 6 5 | 1 1 | 66 | | 0.171554 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.390248 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.815832 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.270163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.038436
Printed all double excitations greater than 0.196272
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315695 8.590488
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315523 8.585826
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315530 8.586018
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.905903976836669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2859 %
Double Excitation Contribution : 86.7141 %
||T1||/||T2|| : 0.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.074815 |
| 6 5 | 1 1 | 66 | | 0.347045 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.208495 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.677006 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.549931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.072900
Printed all double excitations greater than 0.186241
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.449909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2860040158 7.7825651586
2 0.3159341634 8.5970059060
3 0.3818820961 10.3915404391
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.935430343378485
@@ 2 2 -108.905500195719426
@@ 2 3 -108.839552263074054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7307 %
Double Excitation Contribution (+/-): 9.0044 % / 87.2649 %
||T1||/||T2|| : 0.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.115986 |
| 2 1 | 2 2 | 17 | | -0.050502 |
| 2 1 | 3 2 | 18 | | 0.040353 |
| 6 5 | 1 1 | 66 | | -0.133825 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.287377 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604533 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.660962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.038630
Printed all double excitations greater than 0.196234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8471 %
Double Excitation Contribution (+/-): 22.2523 % / 40.9005 %
||T1||/||T2|| : 0.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.596510 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.458881 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.504137 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.187988 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.299242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.121404
Printed all double excitations greater than 0.158938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.4825 %
Double Excitation Contribution (+/-): 4.5218 % / 49.9957 %
||T1||/||T2|| : 0.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.650545 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.202682 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.153398 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.354537 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.559594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.134881
Printed all double excitations greater than 0.147672
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= 0.381882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289199 7.869513
2 0.319272 8.687828
3 0.384529 10.463562
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= 0.384529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289078 7.866226
2 0.319147 8.684434
3 0.384433 10.460949
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.837001554993634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7171 %
Double Excitation Contribution (+/-): 8.9575 % / 87.3254 %
||T1||/||T2|| : 0.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.117545 |
| 2 1 | 2 2 | 17 | | -0.050666 |
| 2 1 | 3 2 | 18 | | 0.040574 |
| 6 5 | 1 1 | 66 | | -0.131674 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.286615 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604425 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.038559
Printed all double excitations greater than 0.196248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6454 %
Double Excitation Contribution (+/-): 21.5178 % / 39.8368 %
||T1||/||T2|| : 0.7936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.610838 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.451134 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.497753 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.190197 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.291376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.124331
Printed all double excitations greater than 0.156658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1266 %
Double Excitation Contribution (+/-): 5.2313 % / 40.6421 %
||T1||/||T2|| : 1.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.712723 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.219071 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.148611 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.324474 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.495930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.147142
Printed all double excitations greater than 0.135460
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= 0.319147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291977 7.945088
2 0.322132 8.765671
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= 0.322132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291848 7.941588
2 0.322000 8.762072
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= 0.322000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291854 7.941743
2 0.322004 8.762175
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.899430333172248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7069 %
Double Excitation Contribution (+/-): 8.9200 % / 87.3731 %
||T1||/||T2|| : 0.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.118918 |
| 2 1 | 2 2 | 17 | | -0.050816 |
| 2 1 | 3 2 | 18 | | 0.040777 |
| 6 5 | 1 1 | 66 | | -0.129797 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.286001 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604342 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.038507
Printed all double excitations greater than 0.196258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3439 %
Double Excitation Contribution (+/-): 20.8192 % / 38.8369 %
||T1||/||T2|| : 0.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.624073 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.443645 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.491573 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.192018 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.284093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.127034
Printed all double excitations greater than 0.154475
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293140 7.976745
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293086 7.975275
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.928348382000394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7008 %
Double Excitation Contribution (+/-): 8.9127 % / 87.3865 %
||T1||/||T2|| : 0.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.119575 |
| 2 1 | 2 2 | 17 | | -0.050884 |
| 2 1 | 3 2 | 18 | | 0.040882 |
| 6 5 | 1 1 | 66 | | -0.128836 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.285883 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604353 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.038475
Printed all double excitations greater than 0.196264
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3062327388 8.3330167126
2 0.4092147217 11.1352990161
3 0.4745517443 12.9132098412
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.915201620363788
@@ 3 2 -108.812219637460856
@@ 3 3 -108.746882614862812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0517 %
Double Excitation Contribution : 87.9483 %
||T1||/||T2|| : 0.3702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.071294 |
| 7 5 | 1 1 | 66 | | 0.330214 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.680204 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210568 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.555944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.069431
Printed all double excitations greater than 0.187562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3112 %
Double Excitation Contribution : 96.6888 %
||T1||/||T2|| : 0.1851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.048027 |
| 3 1 | 1 2 | 16 | | -0.049192 |
| 7 5 | 1 1 | 66 | | 0.161798 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.397623 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.264651 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.816951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.036393
Printed all double excitations greater than 0.196661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9784 %
Double Excitation Contribution : 36.0216 %
||T1||/||T2|| : 1.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.783764 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.221278 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.282748 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.231069 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.182210 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.148078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.159973
Printed all double excitations greater than 0.120036
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= 0.474552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308610 8.397707
2 0.411579 11.199636
3 0.475698 12.944400
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= 0.475698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308556 8.396242
2 0.411526 11.198182
3 0.475679 12.943896
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.745754910094078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3501 %
Double Excitation Contribution : 87.6499 %
||T1||/||T2|| : 0.3754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.072208 |
| 7 5 | 1 1 | 66 | | 0.334354 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.679423 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210021 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.554533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.070285
Printed all double excitations greater than 0.187243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4767 %
Double Excitation Contribution : 96.5233 %
||T1||/||T2|| : 0.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.049529 |
| 3 1 | 1 2 | 16 | | -0.049802 |
| 7 5 | 1 1 | 66 | | 0.166072 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.394304 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.267109 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.816498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.037292
Printed all double excitations greater than 0.196493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.4013 %
Double Excitation Contribution : 35.5987 %
||T1||/||T2|| : 1.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.786598 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.220782 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.272562 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.230868 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.183401 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.119620 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.148617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.160501
Printed all double excitations greater than 0.119329
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= 0.411526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311478 8.475755
2 0.414446 11.277639
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= 0.414446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311351 8.472283
2 0.414317 11.274136
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= 0.414317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311357 8.472444
2 0.414322 11.274288
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.807111873142503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7213 %
Double Excitation Contribution : 87.2787 %
||T1||/||T2|| : 0.3818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.073267 |
| 7 5 | 1 1 | 66 | | 0.339444 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.678448 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209400 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.552737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.071334
Printed all double excitations greater than 0.186846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6933 %
Double Excitation Contribution : 96.3067 %
||T1||/||T2|| : 0.1958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.051453 |
| 3 1 | 1 2 | 16 | | -0.050412 |
| 7 5 | 1 1 | 66 | | 0.171554 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.390248 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.270163 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.815832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.038436
Printed all double excitations greater than 0.196272
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315695 8.590488
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315523 8.585826
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315530 8.586018
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.905903976836655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2859 %
Double Excitation Contribution : 86.7141 %
||T1||/||T2|| : 0.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.074815 |
| 7 5 | 1 1 | 66 | | 0.347045 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.677006 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.208495 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.549931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.072900
Printed all double excitations greater than 0.186241
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.449909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2860040158 7.7825651586
2 0.3159341634 8.5970059060
3 0.3818820961 10.3915404391
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.935430343378485
@@ 3 2 -108.905500195719441
@@ 3 3 -108.839552263074040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7307 %
Double Excitation Contribution (+/-): 9.0044 % / 87.2649 %
||T1||/||T2|| : 0.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.115986 |
| 3 1 | 2 2 | 17 | | -0.050502 |
| 3 1 | 3 2 | 18 | | 0.040353 |
| 7 5 | 1 1 | 66 | | -0.133825 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604533 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.287377 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.660962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.038630
Printed all double excitations greater than 0.196234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8471 %
Double Excitation Contribution (+/-): 22.2523 % / 40.9005 %
||T1||/||T2|| : 0.7638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.596510 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.187988 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.504137 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.458881 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.299242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.121404
Printed all double excitations greater than 0.158938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.4825 %
Double Excitation Contribution (+/-): 4.5218 % / 49.9957 %
||T1||/||T2|| : 0.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.650545 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.354537 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.153398 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.202682 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.559594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.134881
Printed all double excitations greater than 0.147672
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= 0.381882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289199 7.869513
2 0.319272 8.687828
3 0.384529 10.463562
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= 0.384529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289078 7.866226
2 0.319147 8.684434
3 0.384433 10.460949
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.837001554993620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7171 %
Double Excitation Contribution (+/-): 8.9575 % / 87.3254 %
||T1||/||T2|| : 0.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.117545 |
| 3 1 | 2 2 | 17 | | -0.050666 |
| 3 1 | 3 2 | 18 | | 0.040574 |
| 7 5 | 1 1 | 66 | | -0.131674 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604425 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.286615 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.038559
Printed all double excitations greater than 0.196248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6454 %
Double Excitation Contribution (+/-): 21.5178 % / 39.8368 %
||T1||/||T2|| : 0.7936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.610838 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.190197 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.497753 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.451134 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.291376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.124331
Printed all double excitations greater than 0.156658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1266 %
Double Excitation Contribution (+/-): 5.2313 % / 40.6421 %
||T1||/||T2|| : 1.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.712723 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.324474 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.148611 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.219071 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.495930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.147142
Printed all double excitations greater than 0.135460
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= 0.319147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291977 7.945088
2 0.322132 8.765671
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= 0.322132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291848 7.941588
2 0.322000 8.762072
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= 0.322000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291854 7.941743
2 0.322004 8.762175
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.899430333172276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7069 %
Double Excitation Contribution (+/-): 8.9200 % / 87.3731 %
||T1||/||T2|| : 0.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.118918 |
| 3 1 | 2 2 | 17 | | -0.050816 |
| 3 1 | 3 2 | 18 | | 0.040777 |
| 7 5 | 1 1 | 66 | | -0.129797 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604342 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.286001 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.038507
Printed all double excitations greater than 0.196258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3439 %
Double Excitation Contribution (+/-): 20.8192 % / 38.8369 %
||T1||/||T2|| : 0.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.624073 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.192018 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.491573 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.443645 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.284093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.127034
Printed all double excitations greater than 0.154475
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293140 7.976745
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293086 7.975275
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.928348382000394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7008 %
Double Excitation Contribution (+/-): 8.9127 % / 87.3865 %
||T1||/||T2|| : 0.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.119575 |
| 3 1 | 2 2 | 17 | | -0.050884 |
| 3 1 | 3 2 | 18 | | 0.040882 |
| 7 5 | 1 1 | 66 | | -0.128836 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604353 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.285883 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.038475
Printed all double excitations greater than 0.196264
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.457923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3095055845 8.4220753757
2 0.3687704282 10.0347538063
3 0.3810601689 10.3691746637
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.911928774617124
@@ 4 2 -108.852663930971488
@@ 4 3 -108.840374190220857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0277 %
Double Excitation Contribution : 99.9723 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011177 |
| 2 3 | 11 1 | 42 | | 0.003563 |
| 3 2 | 5 1 | 21 | | -0.011177 |
| 3 2 | 11 1 | 27 | | -0.003563 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488963 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488963 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488963 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.003326
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2814 %
Double Excitation Contribution : 99.7186 %
||T1||/||T2|| : 0.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.031491 |
| 2 3 | 2 1 | 33 | | 0.013396 |
| 3 2 | 1 1 | 17 | | 0.031491 |
| 3 2 | 2 1 | 18 | | 0.013396 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.257041 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.222929 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.622669 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.622669 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.222929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.010609
Printed all double excitations greater than 0.199718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8216 %
Double Excitation Contribution : 97.1784 %
||T1||/||T2|| : 0.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.107208 |
| 2 3 | 2 1 | 33 | | -0.038879 |
| 3 2 | 1 1 | 17 | | -0.107208 |
| 3 2 | 2 1 | 18 | | -0.038879 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.223961 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.637518 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.637518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.033595
Printed all double excitations greater than 0.197158
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= 0.381060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311913 8.487583
2 0.372044 10.123833
3 0.383543 10.436732
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= 0.383543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311837 8.485514
2 0.371942 10.121067
3 0.383465 10.434609
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.837969511472252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0277 %
Double Excitation Contribution : 99.9723 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011193 |
| 2 3 | 11 1 | 42 | | 0.003565 |
| 3 2 | 5 1 | 21 | | -0.011193 |
| 3 2 | 11 1 | 27 | | -0.003565 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488933 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488933 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488933 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.003330
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2925 %
Double Excitation Contribution : 99.7075 %
||T1||/||T2|| : 0.0542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.032343 |
| 2 3 | 2 1 | 33 | | 0.013478 |
| 3 2 | 1 1 | 17 | | 0.032343 |
| 3 2 | 2 1 | 18 | | 0.013478 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.247645 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.226766 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.623212 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.623212 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.226766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.010816
Printed all double excitations greater than 0.199707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9572 %
Double Excitation Contribution : 97.0428 %
||T1||/||T2|| : 0.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.109979 |
| 2 3 | 2 1 | 33 | | -0.039455 |
| 3 2 | 1 1 | 17 | | -0.109979 |
| 3 2 | 2 1 | 18 | | -0.039455 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.221395 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.636452 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.636452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.034393
Printed all double excitations greater than 0.197021
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= 0.371942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312190 8.495117
2 0.372416 10.133960
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= 0.372416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312175 8.494725
2 0.372397 10.133437
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.849037376370333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0277 %
Double Excitation Contribution : 99.9723 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011191 |
| 2 3 | 11 1 | 42 | | 0.003565 |
| 3 2 | 5 1 | 21 | | -0.011191 |
| 3 2 | 11 1 | 27 | | -0.003565 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488928 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488928 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488928 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.003330
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2957 %
Double Excitation Contribution : 99.7043 %
||T1||/||T2|| : 0.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.032568 |
| 2 3 | 2 1 | 33 | | 0.013514 |
| 3 2 | 1 1 | 17 | | 0.032568 |
| 3 2 | 2 1 | 18 | | 0.013514 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.246710 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.226838 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.623360 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.623360 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.226838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.010876
Printed all double excitations greater than 0.199704
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313962 8.543337
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313910 8.541918
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.907524655920142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution : 99.9722 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011205 |
| 2 3 | 11 1 | 42 | | 0.003567 |
| 3 2 | 5 1 | 21 | | -0.011205 |
| 3 2 | 11 1 | 27 | | -0.003567 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488906 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488906 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488906 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.003334
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.474326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2422673035 6.5924286770
2 0.2939565998 7.9989659785
3 0.3922533594 10.6737568714
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.979167055647935
@@ 4 2 -108.927477759335147
@@ 4 3 -108.829180999705059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2894 %
Double Excitation Contribution (+/-): 0.0667 % / 99.6439 %
||T1||/||T2|| : 0.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.033236 |
| 2 3 | 5 1 | 36 | | 0.011020 |
| 3 2 | 1 1 | 17 | | -0.033236 |
| 3 2 | 5 1 | 21 | | 0.011020 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483623 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485719 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485719 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.010760
Printed all double excitations greater than 0.199710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9016 %
Double Excitation Contribution (+/-): 0.1999 % / 98.8985 %
||T1||/||T2|| : 0.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.062312 |
| 3 2 | 1 1 | 17 | | -0.062312 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.466338 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.495105 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.495105 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.466338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.018990
Printed all double excitations greater than 0.199096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7591 %
Double Excitation Contribution (+/-): 6.3840 % / 88.8568 %
||T1||/||T2|| : 0.2235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.136630 |
| 2 3 | 2 1 | 33 | | -0.056181 |
| 3 2 | 1 1 | 17 | | 0.136630 |
| 3 2 | 2 1 | 18 | | 0.056181 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.551423 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.394685 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.305792 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.305792 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.394685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.043631
Printed all double excitations greater than 0.195183
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= 0.392253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245060 6.668411
2 0.297196 8.087106
3 0.395776 10.769612
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= 0.395776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244943 6.665232
2 0.297062 8.083456
3 0.395630 10.765630
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= 0.395630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244948 6.665364
2 0.297067 8.083607
3 0.395635 10.765779
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.825799242243690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2893 %
Double Excitation Contribution (+/-): 0.0666 % / 99.6440 %
||T1||/||T2|| : 0.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.033217 |
| 2 3 | 5 1 | 36 | | 0.011030 |
| 3 2 | 1 1 | 17 | | -0.033217 |
| 3 2 | 5 1 | 21 | | 0.011030 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483710 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485571 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485571 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.010758
Printed all double excitations greater than 0.199710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9100 %
Double Excitation Contribution (+/-): 0.1960 % / 98.8940 %
||T1||/||T2|| : 0.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.062578 |
| 3 2 | 1 1 | 17 | | -0.062578 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.467874 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.494047 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.494047 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.467874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.019078
Printed all double excitations greater than 0.199088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1921 %
Double Excitation Contribution (+/-): 6.4997 % / 88.3082 %
||T1||/||T2|| : 0.2340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.143374 |
| 2 3 | 2 1 | 33 | | -0.057676 |
| 3 2 | 1 1 | 17 | | 0.143374 |
| 3 2 | 2 1 | 18 | | 0.057676 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.536534 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.395416 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.313206 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.313206 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.395416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.045572
Printed all double excitations greater than 0.194739
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= 0.297067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248094 6.750990
2 0.300682 8.181964
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= 0.300682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247982 6.747944
2 0.300554 8.178488
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= 0.300554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247986 6.748051
2 0.300558 8.178610
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 -108.920875961577153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2900 %
Double Excitation Contribution (+/-): 0.0665 % / 99.6434 %
||T1||/||T2|| : 0.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.033248 |
| 2 3 | 5 1 | 36 | | 0.011050 |
| 3 2 | 1 1 | 17 | | -0.033248 |
| 3 2 | 5 1 | 21 | | 0.011050 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483908 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485311 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485311 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.010771
Printed all double excitations greater than 0.199710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9203 %
Double Excitation Contribution (+/-): 0.1920 % / 98.8877 %
||T1||/||T2|| : 0.0964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.062908 |
| 3 2 | 1 1 | 17 | | -0.062908 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.469553 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.492849 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.492849 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.469553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.019186
Printed all double excitations greater than 0.199078
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249581 6.791449
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249533 6.790151
Converged root to diff. 0.000048 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.971900895765401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2902 %
Double Excitation Contribution (+/-): 0.0665 % / 99.6432 %
||T1||/||T2|| : 0.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.033252 |
| 2 3 | 5 1 | 36 | | 0.011059 |
| 3 2 | 1 1 | 17 | | -0.033252 |
| 3 2 | 5 1 | 21 | | 0.011059 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483943 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485248 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485248 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.010774
Printed all double excitations greater than 0.199710
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.545628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1655566158 4.5050246803
2 0.2295111310 6.2453155670
3 0.4802395987 13.0679842325
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.055877743370687
@@ 5 2 -108.991923228110878
@@ 5 3 -108.741194760464012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9657 %
Double Excitation Contribution : 4.0343 %
||T1||/||T2|| : 4.8772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.688833 |
| 7 3 | 1 1 | 73 | | -0.688833 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047015 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.067735 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.047015 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.067735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4504 %
Double Excitation Contribution : 3.5496 %
||T1||/||T2|| : 5.2127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.306553 |
| 5 1 | 2 2 | 30 | | 0.251201 |
| 6 2 | 1 1 | 57 | | 0.628624 |
| 7 3 | 1 1 | 73 | | 0.628624 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060205 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.060205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5226 %
Double Excitation Contribution : 7.4774 %
||T1||/||T2|| : 3.5176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.885941 |
| 6 2 | 1 1 | 57 | | 0.192480 |
| 7 3 | 1 1 | 73 | | 0.192480 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.081137 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.077529 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.077529 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.065551 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.065551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.192377
Printed all double excitations greater than 0.054689
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= 0.480240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168649 4.589161
2 0.238605 6.492782
3 0.483416 13.154407
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= 0.483416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168508 4.585331
2 0.238195 6.481615
3 0.483265 13.150311
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= 0.483265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168514 4.585507
2 0.238213 6.482092
3 0.483271 13.150483
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.738162995739827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9348 %
Double Excitation Contribution : 4.0652 %
||T1||/||T2|| : 4.8579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.688620 |
| 7 3 | 1 1 | 73 | | -0.688620 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046829 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.067503 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.046829 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.067503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3950 %
Double Excitation Contribution : 3.6050 %
||T1||/||T2|| : 5.1710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.322269 |
| 5 1 | 2 2 | 30 | | 0.258342 |
| 6 2 | 1 1 | 57 | | 0.622959 |
| 7 3 | 1 1 | 73 | | 0.622959 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060022 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.060022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5640 %
Double Excitation Contribution : 7.4360 %
||T1||/||T2|| : 3.5282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.882265 |
| 6 2 | 1 1 | 57 | | 0.199543 |
| 7 3 | 1 1 | 73 | | 0.199543 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.080829 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.077483 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.077483 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.065540 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.065540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054538
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= 0.238213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177753 4.836896
2 0.262629 7.146498
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= 0.262629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176967 4.815504
2 0.260709 7.094263
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= 0.260709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177026 4.817135
2 0.260864 7.098475
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= 0.260864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177022 4.817003
2 0.260853 7.098177
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.960581151440508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8476 %
Double Excitation Contribution : 4.1524 %
||T1||/||T2|| : 4.8044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.688015 |
| 7 3 | 1 1 | 73 | | -0.688015 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046230 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.066757 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.046230 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.066757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195804
Printed all double excitations greater than 0.040755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2228 %
Double Excitation Contribution : 3.7772 %
||T1||/||T2|| : 5.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.366694 |
| 5 1 | 2 2 | 30 | | 0.277480 |
| 6 2 | 1 1 | 57 | | 0.605517 |
| 7 3 | 1 1 | 73 | | 0.605517 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059188 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038870
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179617 4.887635
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179544 4.885651
Converged root to diff. 0.000073 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.041889980963532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8215 %
Double Excitation Contribution : 4.1785 %
||T1||/||T2|| : 4.7887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.687827 |
| 7 3 | 1 1 | 73 | | -0.687827 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046012 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.066495 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.046012 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.066495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040883
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.354386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0662139423 1.8017730243
2 0.1150635703 3.1310390209
3 0.3467172530 9.4346563835
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.155220416832876
@@ 5 2 -109.106370788811290
@@ 5 3 -108.874717106149291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3316 %
Double Excitation Contribution (+/-): 0.1612 % / 0.5072 %
||T1||/||T2|| : 12.1908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.693109 |
| 7 3 | 1 1 | 73 | | 0.693109 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004141 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003339 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004141 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003339 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003839 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005095 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006139 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005512 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004902 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003839 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005095 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006139 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005512 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004902 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010683 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004536 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008645 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003316 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004208 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003305 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004616 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003901 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004302 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003408 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003282 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003279 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003487 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003487 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003408 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003282 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003279 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003506 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008645 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006853 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003316 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004046 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004208 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005230 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003310 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003834 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003766 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010683 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004536 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003305 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004616 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003901 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004302 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007003 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003912 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004823 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003725 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004823 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003603 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011327 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005255 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004224 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006624 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011327 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006624 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003543 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004459 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003502 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003334 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004189 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003910 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014715 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004042 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005405 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004486 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005580 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004240 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003418 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004789 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011462 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006972 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003553 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011462 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006972 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006991 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003828 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003800 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003893 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003559 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007003 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003912 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011327 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004189 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003910 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004823 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003725 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003603 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006624 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011327 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005255 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004224 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006624 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004459 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003502 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003543 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003334 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004823 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011462 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006972 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005405 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004486 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005580 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004240 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006991 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003553 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003828 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003800 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003418 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004789 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011462 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006972 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014715 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004042 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003893 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003559 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003506 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006853 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004046 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005230 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003310 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003834 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3093 %
Double Excitation Contribution (+/-): 0.1086 % / 0.5820 %
||T1||/||T2|| : 11.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.697144 |
| 7 3 | 1 1 | 73 | | 0.697144 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003721 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003721 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003509 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004757 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006142 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005138 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004858 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003509 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004757 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006142 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005138 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004858 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009520 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004004 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008962 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010402 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006648 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.003859 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003954 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004288 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009863 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006709 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003841 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004369 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003516 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003982 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004744 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004667 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003514 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003514 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005441 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008962 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004074 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010402 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003697 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006648 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.003859 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009863 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006709 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004369 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003516 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004744 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004667 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009520 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004004 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003954 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004288 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003841 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003982 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006500 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | 0.003902 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.004153 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003614 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011319 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005217 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004223 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006607 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003692 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003633 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003589 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004297 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003644 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004120 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.014506 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003895 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004998 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005107 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003377 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.004165 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003521 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004386 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004879 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003458 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011264 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006870 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003541 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003720 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003521 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006500 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003902 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004297 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003644 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004153 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003614 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011319 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005217 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004223 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006607 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003633 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003589 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003692 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003541 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004998 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005107 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003377 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003521 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003458 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.004165 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004386 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004879 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011264 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006870 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004120 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014506 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003895 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003720 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003521 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005536 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005760 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003609 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007880 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005728 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005211 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006316 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004061 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005536 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005760 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003609 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005441 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007880 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004074 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003697 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005728 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005211 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006316 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.003324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5700 %
Double Excitation Contribution (+/-): 0.2231 % / 1.2069 %
||T1||/||T2|| : 8.3024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.865276 |
| 5 1 | 2 2 | 30 | | -0.451224 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.033786 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.033786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
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= 0.346717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066280 1.803563
2 0.115260 3.136387
3 0.346810 9.437187
Converged root to diff. -0.000093 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.874624107541351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3316 %
Double Excitation Contribution (+/-): 0.1612 % / 0.5072 %
||T1||/||T2|| : 12.1906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.693106 |
| 7 3 | 1 1 | 73 | | 0.693106 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004141 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003339 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004141 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003339 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003839 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005095 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006138 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005512 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004902 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003839 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005095 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006138 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005512 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004902 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010683 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004536 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008645 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003316 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004208 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003308 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004617 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003900 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004302 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003408 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003282 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003279 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003487 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003487 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003408 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003282 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003279 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003506 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008645 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006853 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003316 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004046 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004208 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005230 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003310 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003834 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003766 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010683 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004536 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003308 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004617 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003900 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004302 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007003 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003912 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004824 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003725 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004824 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003604 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011327 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005255 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004224 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006623 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011327 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006623 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003543 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004459 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003502 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003334 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004188 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003910 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014717 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004042 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005405 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004486 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005580 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004240 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003417 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004790 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011462 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006972 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003553 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011462 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006972 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006991 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003828 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003800 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003893 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003559 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007003 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003912 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011327 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004188 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003910 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004824 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003725 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003604 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006623 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011327 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005255 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004224 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006623 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004459 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003502 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003543 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003334 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004824 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011462 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006972 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005405 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004486 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005580 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004240 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006991 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003553 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003828 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003800 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003417 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004790 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011462 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006972 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014717 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004042 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003893 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003559 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003506 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006853 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004046 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005230 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003310 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003834 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3092 %
Double Excitation Contribution (+/-): 0.1086 % / 0.5822 %
||T1||/||T2|| : 11.9898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.697136 |
| 7 3 | 1 1 | 73 | | 0.697136 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003723 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003723 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003512 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004761 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006145 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005141 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004860 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003512 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004761 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006145 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005141 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004860 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009514 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004000 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008989 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010425 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006666 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.003867 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003947 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004283 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009862 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006708 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003840 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004369 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003515 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003982 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004742 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004666 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003513 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003513 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005436 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008989 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004073 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010425 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003693 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006666 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.003867 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009862 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006708 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004369 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003515 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004742 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004666 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009514 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004000 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003947 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004283 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003840 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003982 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006501 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | 0.003902 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.004153 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003614 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011319 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005217 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004224 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006608 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003692 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003633 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003588 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004297 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003643 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004109 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.014500 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003894 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005001 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005109 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003378 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.004165 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003522 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004378 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004875 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003458 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011263 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006870 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003542 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003721 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003521 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006501 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003902 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004297 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003643 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004153 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003614 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011319 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005217 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004224 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006608 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003633 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003588 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003692 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003542 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005001 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005109 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003378 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003522 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003458 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.004165 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004378 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004875 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011263 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006870 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004109 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014500 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003894 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003721 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003521 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005536 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005760 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003609 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007876 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005729 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005211 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006316 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004061 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005536 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005760 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003609 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005436 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007876 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004073 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003693 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005729 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005211 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006316 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.003325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5705 %
Double Excitation Contribution (+/-): 0.2230 % / 1.2065 %
||T1||/||T2|| : 8.3040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.865258 |
| 5 1 | 2 2 | 30 | | -0.451256 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.033780 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.033780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023912
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= 0.115260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068232 1.856681
2 0.120386 3.275877
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= 0.120386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068198 1.855762
2 0.120292 3.273305
Converged root to diff. 0.000095 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.101142606663288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3372 %
Double Excitation Contribution (+/-): 0.1604 % / 0.5024 %
||T1||/||T2|| : 12.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.692818 |
| 7 3 | 1 1 | 73 | | 0.692818 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004182 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003372 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004182 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003372 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003883 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005114 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006176 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005541 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004927 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003883 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005114 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006176 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005541 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004927 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010557 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004472 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008498 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003271 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004136 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004455 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003881 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004303 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003367 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003377 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003377 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003367 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003625 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008498 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006933 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003271 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004118 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004136 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006934 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005169 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003287 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003789 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003733 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010557 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004472 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004455 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003881 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004303 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006996 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003911 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004809 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003721 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004809 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003609 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011275 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005236 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004217 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006614 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011275 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006614 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003531 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004427 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003457 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003342 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004151 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003852 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014533 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004005 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005409 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004483 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005575 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004239 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004712 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011416 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006962 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003541 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011416 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006962 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006960 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003823 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003793 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003893 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003557 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006996 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003911 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011275 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004151 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003852 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004809 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003721 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003609 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006614 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011275 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005236 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004217 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006614 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004427 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003457 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003531 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003342 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004809 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011416 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006962 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005409 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004483 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005575 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004239 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006960 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003541 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003823 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003793 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004712 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011416 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006962 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014533 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004005 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003893 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003557 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003625 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006933 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004118 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006934 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005169 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003287 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003789 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3066 %
Double Excitation Contribution (+/-): 0.1067 % / 0.5867 %
||T1||/||T2|| : 11.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.696882 |
| 7 3 | 1 1 | 73 | | 0.696882 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003766 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003766 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003603 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004813 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006210 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005191 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004909 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003603 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004813 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006210 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005191 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004909 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009383 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003926 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009768 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010982 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007119 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.004022 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003675 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004088 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009850 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006691 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003813 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004375 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003506 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003982 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004713 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004638 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003477 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003477 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005167 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009768 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003969 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010982 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003570 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007119 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.004022 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009850 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006691 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004375 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003506 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004713 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004638 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009383 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003926 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003675 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004088 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003813 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003982 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006502 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | 0.003906 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.004132 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003622 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011274 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005212 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004226 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006603 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003689 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003624 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003543 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004289 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003616 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003766 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.014416 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003881 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005047 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005134 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003408 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.004181 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003537 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004096 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004817 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003454 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011216 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006862 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003540 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003724 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003521 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006502 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003906 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004289 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003616 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004132 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003622 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011274 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005212 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004226 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006603 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003624 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003543 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003689 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003540 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005047 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005134 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003408 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003537 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003454 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.004181 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004096 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004817 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011216 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006862 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003766 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014416 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003881 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003724 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003521 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005521 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005745 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003607 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007804 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005721 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005193 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006297 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004057 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005521 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005745 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003607 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005167 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007804 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003969 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003570 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005721 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005193 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006297 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.003331
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068569 1.865849
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068566 1.865786
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 -109.152867978122146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3381 %
Double Excitation Contribution (+/-): 0.1603 % / 0.5016 %
||T1||/||T2|| : 12.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.692768 |
| 7 3 | 1 1 | 73 | | 0.692768 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004192 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003379 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004192 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003379 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003892 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005119 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006184 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005547 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004932 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003892 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005119 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006184 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005547 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004932 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010537 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004460 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008474 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003262 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004123 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004429 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003875 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004302 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003362 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003358 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003358 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003362 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003645 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008474 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006944 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003262 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004132 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004123 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006912 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005156 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003282 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003779 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003727 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010537 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004460 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004429 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003875 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004302 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006995 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003911 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004805 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003721 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004805 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003610 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011264 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005233 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004216 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006612 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011264 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006612 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003529 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004421 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003450 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003344 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004144 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003842 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014503 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003999 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005409 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004484 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005572 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004239 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004698 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011406 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006960 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003539 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011406 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006960 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006954 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003822 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003793 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003894 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003555 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006995 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003911 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011264 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004144 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003842 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004805 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003721 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003610 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006612 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011264 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005233 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004216 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006612 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004421 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003450 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003529 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003344 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004805 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011406 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006960 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005409 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004484 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005572 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004239 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006954 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003539 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003822 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003793 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004698 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011406 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006960 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014503 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003999 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003894 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003555 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003645 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006944 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004132 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006912 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005156 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003282 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003779 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.611455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811768037 4.9300716154
2 0.3734233268 10.1613656188
3 0.5476861490 14.9032982273
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.040257555443930
@@ 6 2 -108.848011032335577
@@ 6 3 -108.673748210129617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1340 %
Double Excitation Contribution : 5.8660 %
||T1||/||T2|| : 4.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.962102 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059426 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058460 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.122722 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.071477 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.053943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194045
Printed all double excitations greater than 0.048440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2763 %
Double Excitation Contribution : 4.7237 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.893266 |
| 5 2 | 2 1 | 34 | | -0.360460 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046229 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.084496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6459 %
Double Excitation Contribution : 65.3541 %
||T1||/||T2|| : 0.7281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.551174 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.596996 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.233888 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.405059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.117722
Printed all double excitations greater than 0.161684
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= 0.547686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183072 4.981653
2 0.375701 10.223338
3 0.551019 14.993994
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= 0.551019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182979 4.979120
2 0.375588 10.220282
3 0.550853 14.989468
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= 0.550853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182984 4.979242
2 0.375594 10.220429
3 0.550862 14.989719
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.670572289139344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1076 %
Double Excitation Contribution : 5.8924 %
||T1||/||T2|| : 3.9964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.961874 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059260 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058335 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.123496 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.072021 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.054072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194018
Printed all double excitations greater than 0.048548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2993 %
Double Excitation Contribution : 4.7007 %
||T1||/||T2|| : 4.5026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.892659 |
| 5 2 | 2 1 | 34 | | -0.361964 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046000 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.083598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2813 %
Double Excitation Contribution : 64.7187 %
||T1||/||T2|| : 0.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.556011 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.593256 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.230641 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.404415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.118796
Printed all double excitations greater than 0.160896
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= 0.375594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187306 5.096842
2 0.380864 10.363838
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= 0.380864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187192 5.093748
2 0.380725 10.360047
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= 0.380725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187195 5.093826
2 0.380728 10.360144
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.840706063962017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0621 %
Double Excitation Contribution : 5.9379 %
||T1||/||T2|| : 3.9801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.961423 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058812 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058008 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125000 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073036 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.054316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3527 %
Double Excitation Contribution : 4.6473 %
||T1||/||T2|| : 4.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.891268 |
| 5 2 | 2 1 | 34 | | -0.365409 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045440 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.081508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043115
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190916 5.195097
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190856 5.193452
Converged root to diff. 0.000060 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.030578501770634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0452 %
Double Excitation Contribution : 5.9548 %
||T1||/||T2|| : 3.9741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.961144 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058329 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.057660 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125900 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073605 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.054426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048805
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.609595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1417073528 3.8560532236
2 0.3340033590 9.0886937288
3 0.5378685401 14.6361474978
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.079727006302193
@@ 6 2 -108.887431000156482
@@ 6 3 -108.683565819091598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6621 %
Double Excitation Contribution (+/-): 0.2308 % / 1.1072 %
||T1||/||T2|| : 8.5874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.982020 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025356 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044423 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9210 %
Double Excitation Contribution (+/-): 0.1445 % / 0.9345 %
||T1||/||T2|| : 9.5751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.888600 |
| 5 2 | 2 1 | 34 | | -0.405901 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021760 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.031313 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.021980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5265 %
Double Excitation Contribution (+/-): 11.8172 % / 69.6562 %
||T1||/||T2|| : 0.4769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.144605 |
| 5 2 | 2 1 | 34 | | -0.092607 |
| 6 1 | 1 1 | 1 | | -0.373668 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.552827 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.319249 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.559830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.086085
Printed all double excitations greater than 0.180525
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= 0.537869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143675 3.909599
2 0.336189 9.148178
3 0.542093 14.751102
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= 0.542093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143572 3.906780
2 0.336075 9.145079
3 0.541857 14.744692
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= 0.541857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143577 3.906937
2 0.336082 9.145252
3 0.541870 14.745033
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.679564336998126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6599 %
Double Excitation Contribution (+/-): 0.2293 % / 1.1108 %
||T1||/||T2|| : 8.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.981873 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025337 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044639 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9276 %
Double Excitation Contribution (+/-): 0.1437 % / 0.9287 %
||T1||/||T2|| : 9.6046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.887725 |
| 5 2 | 2 1 | 34 | | -0.407584 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021606 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030966 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.021859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1250 %
Double Excitation Contribution (+/-): 11.3483 % / 68.5267 %
||T1||/||T2|| : 0.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.145969 |
| 5 2 | 2 1 | 34 | | -0.098660 |
| 6 1 | 1 1 | 1 | | -0.392091 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.542966 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.312784 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.560187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.089722
Printed all double excitations greater than 0.178746
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= 0.336082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148119 4.030520
2 0.341221 9.285109
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= 0.341221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148028 4.028043
2 0.341117 9.282278
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= 0.341117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148030 4.028093
2 0.341120 9.282336
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.880314790889344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6581 %
Double Excitation Contribution (+/-): 0.2253 % / 1.1166 %
||T1||/||T2|| : 8.5745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.981541 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025271 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024296 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.045036 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9429 %
Double Excitation Contribution (+/-): 0.1418 % / 0.9152 %
||T1||/||T2|| : 9.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.885649 |
| 5 2 | 2 1 | 34 | | -0.411518 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021229 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030159 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.021553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020563
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151280 4.116542
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151235 4.115323
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.070199034579403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6608 %
Double Excitation Contribution (+/-): 0.2219 % / 1.1173 %
||T1||/||T2|| : 8.5832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.981325 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025203 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025036 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.045183 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023145
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.611455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811768037 4.9300716154
2 0.3734233268 10.1613656188
3 0.5476861490 14.9032982273
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.040257555443930
@@ 7 2 -108.848011032335549
@@ 7 3 -108.673748210129602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1340 %
Double Excitation Contribution : 5.8660 %
||T1||/||T2|| : 4.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.962102 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059426 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058460 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.071477 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.122722 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.053943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194045
Printed all double excitations greater than 0.048440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2763 %
Double Excitation Contribution : 4.7237 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.893266 |
| 5 3 | 2 1 | 42 | | -0.360460 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046229 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.084496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6459 %
Double Excitation Contribution : 65.3541 %
||T1||/||T2|| : 0.7281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.551174 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.233888 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.596996 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.405059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.117722
Printed all double excitations greater than 0.161684
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= 0.547686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183072 4.981653
2 0.375701 10.223338
3 0.551019 14.993994
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= 0.551019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182979 4.979120
2 0.375588 10.220282
3 0.550853 14.989468
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= 0.550853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182984 4.979242
2 0.375594 10.220429
3 0.550862 14.989719
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.670572289139329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1076 %
Double Excitation Contribution : 5.8924 %
||T1||/||T2|| : 3.9964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.961874 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059260 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058335 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.072021 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.123496 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.054072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194018
Printed all double excitations greater than 0.048548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2993 %
Double Excitation Contribution : 4.7007 %
||T1||/||T2|| : 4.5026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.892659 |
| 5 3 | 2 1 | 42 | | -0.361964 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046000 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.083598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2813 %
Double Excitation Contribution : 64.7187 %
||T1||/||T2|| : 0.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.556011 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.230641 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.593256 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.404415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.118796
Printed all double excitations greater than 0.160896
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= 0.375594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187306 5.096842
2 0.380864 10.363838
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= 0.380864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187192 5.093748
2 0.380725 10.360047
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= 0.380725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187195 5.093826
2 0.380728 10.360144
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.840706063961989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0621 %
Double Excitation Contribution : 5.9379 %
||T1||/||T2|| : 3.9801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.961423 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058812 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058008 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073036 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125000 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.054316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3527 %
Double Excitation Contribution : 4.6473 %
||T1||/||T2|| : 4.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.891268 |
| 5 3 | 2 1 | 42 | | -0.365409 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045440 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.081508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043115
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190916 5.195097
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190856 5.193452
Converged root to diff. 0.000060 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.030578501770634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0452 %
Double Excitation Contribution : 5.9548 %
||T1||/||T2|| : 3.9741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.961144 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058329 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.057660 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073605 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125900 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.054426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048805
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.609595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1417073528 3.8560532236
2 0.3340033590 9.0886937288
3 0.5378685401 14.6361474978
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.079727006302193
@@ 7 2 -108.887431000156468
@@ 7 3 -108.683565819091598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6621 %
Double Excitation Contribution (+/-): 0.2308 % / 1.1072 %
||T1||/||T2|| : 8.5874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.982020 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025356 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044423 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9210 %
Double Excitation Contribution (+/-): 0.1445 % / 0.9345 %
||T1||/||T2|| : 9.5751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.888600 |
| 5 3 | 2 1 | 42 | | -0.405901 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021760 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.031313 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.021980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5265 %
Double Excitation Contribution (+/-): 11.8172 % / 69.6562 %
||T1||/||T2|| : 0.4769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.144605 |
| 5 3 | 2 1 | 42 | | -0.092607 |
| 7 1 | 1 1 | 1 | | -0.373668 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.319249 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.552827 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.559830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.086085
Printed all double excitations greater than 0.180525
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= 0.537869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143675 3.909599
2 0.336189 9.148178
3 0.542093 14.751102
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= 0.542093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143572 3.906780
2 0.336075 9.145079
3 0.541857 14.744692
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= 0.541857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143577 3.906937
2 0.336082 9.145252
3 0.541870 14.745033
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.679564336998126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6599 %
Double Excitation Contribution (+/-): 0.2293 % / 1.1108 %
||T1||/||T2|| : 8.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.981873 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025337 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044639 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9276 %
Double Excitation Contribution (+/-): 0.1437 % / 0.9287 %
||T1||/||T2|| : 9.6046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.887725 |
| 5 3 | 2 1 | 42 | | -0.407584 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021606 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030966 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.021859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1250 %
Double Excitation Contribution (+/-): 11.3483 % / 68.5267 %
||T1||/||T2|| : 0.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.145969 |
| 5 3 | 2 1 | 42 | | -0.098660 |
| 7 1 | 1 1 | 1 | | -0.392091 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.312784 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.542966 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.560187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.089722
Printed all double excitations greater than 0.178746
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= 0.336082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148119 4.030520
2 0.341221 9.285109
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= 0.341221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148028 4.028043
2 0.341117 9.282278
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= 0.341117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148030 4.028093
2 0.341120 9.282336
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.880314790889315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6581 %
Double Excitation Contribution (+/-): 0.2253 % / 1.1166 %
||T1||/||T2|| : 8.5745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.981541 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025271 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.045036 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024296 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9429 %
Double Excitation Contribution (+/-): 0.1418 % / 0.9152 %
||T1||/||T2|| : 9.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.885649 |
| 5 3 | 2 1 | 42 | | -0.411518 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021229 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030159 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.021553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020563
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151280 4.116542
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151235 4.115323
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.070199034579403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6608 %
Double Excitation Contribution (+/-): 0.2219 % / 1.1173 %
||T1||/||T2|| : 8.5832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.981325 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025203 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.045183 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025036 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023145
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.705884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1350107447 3.6738292469
2 0.1562563900 4.2519526634
3 0.6661161829 18.1259433807
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.086423614429336
@@ 8 2 -109.065177969148706
@@ 8 3 -108.555318176268912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4905 %
Double Excitation Contribution : 2.5095 %
||T1||/||T2|| : 6.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.693587 |
| 7 2 | 1 1 | 17 | | -0.693587 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006417 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006417 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.007965 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.007965 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009712 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008773 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008077 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009712 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008773 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008077 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011274 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006941 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.020537 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.010073 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010041 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011008 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009640 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007239 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016097 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016240 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011101 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011008 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012333 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008093 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011014 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007257 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.020537 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010073 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010041 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011008 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012333 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008093 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009640 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007239 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011014 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007257 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011274 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006941 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016097 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016240 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011101 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011008 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012725 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007706 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021823 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008543 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012855 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021823 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012855 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006663 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007636 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008543 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008045 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008045 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.006832 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.006832 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022448 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022448 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013753 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013753 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007194 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007319 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012725 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007706 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008543 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008543 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021823 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012855 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021823 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012855 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006663 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007636 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022448 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008045 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.006832 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008045 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.006832 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022448 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013753 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013753 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007194 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007319 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011274 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006941 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011008 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008771 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014844 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008789 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.006571 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011008 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012384 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010304 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012333 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006491 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007079 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007599 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007724 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008093 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.012214 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013469 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011274 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006941 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011008 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.012214 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008789 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013469 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008771 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011008 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012384 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010304 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012333 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006491 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007079 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007599 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008093 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014844 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007724 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.006571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.006337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0635 %
Double Excitation Contribution : 3.9365 %
||T1||/||T2|| : 4.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.689485 |
| 7 2 | 1 1 | 17 | | 0.689485 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047494 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.068364 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047494 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.068364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196024
Printed all double excitations greater than 0.039681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5472 %
Double Excitation Contribution : 21.4528 %
||T1||/||T2|| : 1.9135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.619851 |
| 7 2 | 2 1 | 18 | | 0.619855 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.124584 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.118937 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.124583 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.118937 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.099950 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.099950 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.174291 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.109208 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.109207 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.174291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.177254
Printed all double excitations greater than 0.092634
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= 0.666116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137748 3.748319
2 0.158838 4.322209
3 0.667573 18.165587
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= 0.667573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137653 3.745735
2 0.158749 4.319775
3 0.667525 18.164276
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.553909463079862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4669 %
Double Excitation Contribution : 2.5331 %
||T1||/||T2|| : 6.2030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.693419 |
| 7 2 | 1 1 | 17 | | -0.693419 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006438 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006438 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008025 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008025 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009771 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008818 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008129 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009771 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008818 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008129 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011279 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006943 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.021158 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.010517 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010369 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010989 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009693 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007264 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016595 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016635 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011392 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010989 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012337 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008094 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011094 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007286 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.021158 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010517 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010369 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010989 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012337 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008094 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009693 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007264 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011094 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007286 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011279 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006943 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016595 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016635 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011392 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010989 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012735 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007711 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021829 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008552 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012861 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021829 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012861 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006666 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007602 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008552 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008086 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008086 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.006869 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.006869 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022453 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022453 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013759 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013759 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007204 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007324 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012735 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007711 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008552 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008552 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021829 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012861 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021829 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012861 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006666 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007602 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022453 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008086 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.006869 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008086 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.006869 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022453 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013759 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013759 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007204 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007324 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011279 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006943 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010989 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.006508 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008766 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014884 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008788 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.006581 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010989 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012116 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010127 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012337 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006469 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007061 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007593 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007731 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008094 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.012626 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013484 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011279 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006943 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010989 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.012626 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008788 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013484 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008766 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010989 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012116 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010127 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012337 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006469 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007061 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007593 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008094 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.006508 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014884 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007731 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.006581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.006366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0377 %
Double Excitation Contribution : 3.9623 %
||T1||/||T2|| : 4.9232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.689313 |
| 7 2 | 1 1 | 17 | | 0.689313 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047371 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.068209 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047371 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.068209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195998
Printed all double excitations greater than 0.039811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7559 %
Double Excitation Contribution : 21.2441 %
||T1||/||T2|| : 1.9254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.620594 |
| 7 2 | 2 1 | 18 | | 0.620597 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.124435 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.118587 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.124434 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.118587 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.098592 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.098593 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.173415 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.108459 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.108459 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.173415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.177489
Printed all double excitations greater than 0.092183
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= 0.158749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159884 4.350667
2 0.180147 4.902060
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= 0.180147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159248 4.333350
2 0.179525 4.885121
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= 0.179525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159266 4.333836
2 0.179542 4.885598
Converged root to diff. -0.000018 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.041891929089346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2558 %
Double Excitation Contribution : 2.7442 %
||T1||/||T2|| : 5.9532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.691940 |
| 7 2 | 1 1 | 17 | | -0.691940 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006656 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006656 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008521 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008521 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010281 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009222 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008558 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010281 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009222 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008558 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011285 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006948 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025982 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013837 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012899 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010853 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010068 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007443 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020341 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019564 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013609 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010853 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012333 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008084 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011719 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007516 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025982 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013837 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012899 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010853 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012333 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008084 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010068 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007443 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011719 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007516 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011285 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006948 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020341 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019564 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013609 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010853 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012800 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007749 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021820 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008586 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012894 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021820 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012894 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006647 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007314 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008586 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008347 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008347 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.007127 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.007127 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022433 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022433 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013788 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013788 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007242 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007362 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012800 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007749 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008586 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008586 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021820 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012894 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021820 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012894 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006647 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007314 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022433 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008347 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.007127 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008347 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.007127 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022433 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013788 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013788 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007242 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007362 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011285 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006948 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010853 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010035 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009988 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008693 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015127 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008766 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010853 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.009891 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008615 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012333 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006874 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007528 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007779 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008084 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015715 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013475 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011285 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006948 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010853 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015715 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008766 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013475 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008693 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010853 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.009891 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008615 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012333 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006874 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007528 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008084 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010035 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009988 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015127 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.006626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8218 %
Double Excitation Contribution : 4.1782 %
||T1||/||T2|| : 4.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.687830 |
| 7 2 | 1 1 | 17 | | 0.687830 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.046025 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.066506 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.046025 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.066506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040881
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159869 4.350262
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159852 4.349801
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.061582094125967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2500 %
Double Excitation Contribution : 2.7500 %
||T1||/||T2|| : 5.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.691899 |
| 7 2 | 1 1 | 17 | | -0.691899 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006661 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006661 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008537 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008537 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010296 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009233 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008569 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010296 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009233 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008569 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011284 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006947 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.026092 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013926 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012968 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010850 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010073 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007446 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020430 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019642 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013668 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010850 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012332 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008083 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011729 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007521 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.026092 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013926 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012968 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010850 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012332 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008083 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010073 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007446 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011729 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007521 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011284 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006947 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020430 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019642 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013668 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010850 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012801 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007750 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021817 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008587 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012894 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021817 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012894 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006645 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007310 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008587 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008350 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008350 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.007132 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.007132 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022431 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022431 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013788 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013788 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007246 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007361 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012801 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007750 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008587 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008587 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021817 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012894 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021817 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012894 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006645 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007310 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022431 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008350 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.007132 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008350 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.007132 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022431 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013788 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013788 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007246 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007361 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011284 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006947 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006683 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010850 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010166 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010084 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008690 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015126 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008765 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010850 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.009834 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008573 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012332 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006869 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007526 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007780 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008083 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015800 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013470 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011284 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006947 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010850 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015800 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006683 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008765 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013470 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008690 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010850 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.009834 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008573 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012332 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006869 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007526 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008083 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010166 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010084 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015126 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.006633
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.706619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1025454708 2.7904042057
2 0.1316790237 3.5831685070
3 0.6165450684 16.7770447386
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.118888888315340
@@ 8 2 -109.089755335417337
@@ 8 3 -108.604889290758280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3181 %
Double Excitation Contribution (+/-): 0.1133 % / 0.5686 %
||T1||/||T2|| : 12.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.697732 |
| 7 2 | 1 1 | 17 | | 0.697732 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003625 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003625 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004611 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004611 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005977 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005010 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004732 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005977 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005010 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004732 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004521 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004406 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005667 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003869 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012110 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006877 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006301 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004521 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004406 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005667 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003869 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006089 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012110 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004317 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006877 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003965 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006301 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006483 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003890 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011382 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004290 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003680 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003584 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006607 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005214 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004213 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003689 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003639 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003682 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004180 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004954 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014600 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003902 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004864 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004104 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005034 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003467 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003537 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.005042 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004971 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005238 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003458 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011332 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006876 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003708 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003511 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006483 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003890 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003584 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004180 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005214 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004213 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011382 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006607 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003639 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003682 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003689 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004290 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003680 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011332 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004864 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005034 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004104 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003467 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003458 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.005042 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004971 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003537 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005238 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006876 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004954 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014600 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003902 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003708 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003511 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005553 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005775 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003608 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007247 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004316 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003403 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005753 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004629 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004744 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006339 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003315 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003586 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003885 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003973 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004066 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005657 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.003455 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003987 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005553 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005775 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003608 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003965 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005753 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005657 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003455 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004316 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003987 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004629 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004744 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006339 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003315 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003586 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003885 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004066 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006089 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004317 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007247 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003973 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8308 %
Double Excitation Contribution (+/-): 0.1321 % / 1.0371 %
||T1||/||T2|| : 9.1940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.697781 |
| 7 2 | 1 1 | 17 | | 0.697781 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.025155 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.034897 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.025155 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.034897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7768 %
Double Excitation Contribution (+/-): 0.7917 % / 96.4315 %
||T1||/||T2|| : 0.1690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.044216 |
| 6 3 | 2 1 | 34 | | -0.053342 |
| 7 2 | 2 1 | 18 | | -0.053342 |
| 8 1 | 1 2 | 9 | | -0.129575 |
| 8 1 | 2 2 | 10 | | 0.046123 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.673064 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.673064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.033327
Printed all double excitations greater than 0.197204
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= 0.616545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106551 2.899411
2 0.135952 3.699450
3 0.621342 16.907564
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= 0.621342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106361 2.894222
2 0.135746 3.693844
3 0.621097 16.900913
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= 0.621097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106370 2.894483
2 0.135756 3.694121
3 0.621109 16.901242
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.600325137708111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3153 %
Double Excitation Contribution (+/-): 0.1119 % / 0.5728 %
||T1||/||T2|| : 12.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.697557 |
| 7 2 | 1 1 | 17 | | 0.697557 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003652 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003652 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003346 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004656 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003346 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004656 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006026 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005047 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004770 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006026 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005047 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004770 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004852 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004660 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003471 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005687 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003877 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012377 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007094 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006460 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004852 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004660 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003471 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005687 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003877 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005892 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012377 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004242 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007094 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003888 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006460 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006490 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003894 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011368 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004295 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003673 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006608 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005216 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004217 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003691 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003640 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003655 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004173 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004701 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014581 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003903 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004906 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004127 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005055 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003320 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003486 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003539 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004846 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004946 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005232 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003459 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011316 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006876 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003713 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003515 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006490 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003894 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004173 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005216 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004217 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011368 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006608 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003640 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003655 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003691 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004295 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003673 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011316 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004906 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005055 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003320 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004127 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003486 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003459 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004846 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004946 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003539 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005232 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006876 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004701 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014581 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003903 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003713 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003515 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005550 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005774 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003609 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007233 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004299 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003399 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005745 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004425 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004609 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006335 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003566 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003873 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003977 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004065 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005286 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.003715 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003982 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005550 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005774 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003609 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003888 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005745 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005286 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003715 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004299 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003982 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004425 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004609 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006335 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003566 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003873 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004065 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005892 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004242 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007233 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003977 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8317 %
Double Excitation Contribution (+/-): 0.1307 % / 1.0376 %
||T1||/||T2|| : 9.1975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.697630 |
| 7 2 | 1 1 | 17 | | 0.697630 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.024863 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.034661 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.024863 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.034661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8887 %
Double Excitation Contribution (+/-): 0.7860 % / 96.3253 %
||T1||/||T2|| : 0.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.045278 |
| 6 3 | 2 1 | 34 | | -0.055929 |
| 7 2 | 2 1 | 18 | | -0.055929 |
| 8 1 | 1 2 | 9 | | -0.131193 |
| 8 1 | 2 2 | 10 | | 0.046318 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672429 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.033992
Printed all double excitations greater than 0.197090
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= 0.135756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119993 3.265187
2 0.150685 4.100341
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= 0.150685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119701 3.257233
2 0.150354 4.091328
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= 0.150354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119707 3.257406
2 0.150360 4.091517
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.071073879488878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3070 %
Double Excitation Contribution (+/-): 0.1069 % / 0.5861 %
||T1||/||T2|| : 11.9705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.696914 |
| 7 2 | 1 1 | 17 | | 0.696914 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003761 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003761 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003591 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004803 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003591 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004803 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006202 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005182 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004903 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006202 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005182 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004903 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005908 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005466 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004039 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005723 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003893 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013170 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007764 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006957 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005908 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005466 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004039 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005723 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003893 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005195 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013170 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003980 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007764 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003587 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006957 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006502 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003905 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011280 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004291 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003620 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003621 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006604 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005213 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004225 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003690 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003626 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003547 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004134 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003808 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014432 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003884 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005040 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004181 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005130 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003404 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003537 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003540 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004129 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004826 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005195 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003455 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011222 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006863 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003722 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003521 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006502 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003905 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003621 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004134 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005213 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004225 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011280 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006604 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003626 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003547 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003690 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004291 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003620 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011222 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005040 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005130 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003404 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004181 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003537 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003455 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004129 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004826 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003540 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005195 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006863 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003808 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014432 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003884 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003722 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003521 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005523 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005748 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003607 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004321 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004043 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007134 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004223 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003360 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005722 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003704 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004111 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006300 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003482 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003817 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003982 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004057 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004048 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004539 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003930 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005523 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005748 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003607 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003587 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005722 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004048 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004539 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004223 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003930 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003704 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004111 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006300 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003482 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003817 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004057 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005195 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004321 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003980 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004043 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007134 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003982 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.003330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8409 %
Double Excitation Contribution (+/-): 0.1259 % / 1.0333 %
||T1||/||T2|| : 9.2344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.697089 |
| 7 2 | 1 1 | 17 | | 0.697089 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023641 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.033610 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023641 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.033610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021532
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120303 3.273621
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120292 3.273321
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.101142006408111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3067 %
Double Excitation Contribution (+/-): 0.1067 % / 0.5866 %
||T1||/||T2|| : 11.9679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.696887 |
| 7 2 | 1 1 | 17 | | 0.696887 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003766 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003766 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003601 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004811 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003601 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004811 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006209 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005190 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004908 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006209 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005190 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004908 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005947 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005502 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004062 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005722 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003892 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013197 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007792 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006977 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005947 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005502 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004062 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005722 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003892 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005168 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013197 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003971 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007792 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003572 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006977 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006502 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003906 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011275 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004289 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003617 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003622 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006603 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005212 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004226 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003689 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003624 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003544 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004133 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003771 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014421 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003881 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005046 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004181 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005134 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003408 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003537 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003540 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004101 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004820 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005193 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003455 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011217 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006862 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003723 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003521 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006502 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003906 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003622 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004133 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005212 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004226 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011275 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006603 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003624 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003544 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003689 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004289 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003617 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011217 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005046 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005134 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003408 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004181 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003537 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003455 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004101 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004820 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003540 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005193 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006862 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003771 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014421 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003881 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003723 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003521 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005521 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005746 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003607 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004367 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004076 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007125 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004219 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003356 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005721 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003677 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004090 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006298 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003478 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003815 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003982 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004057 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.003999 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004572 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003925 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005521 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005746 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003607 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003572 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005721 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.003999 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004572 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004219 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003925 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003677 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004090 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006298 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003478 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003815 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004057 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005168 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004367 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003971 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004076 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007125 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003982 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.003331
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6816630468
Total MP2 energy: -109.2601292080
Total CC2 energy: -109.2988736948
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5409285 | 14.71941 | 118720.075 | 92.37 |
| ^1Ag | 2 | 0.6379114 | 17.35845 | 140005.361 | 86.20 |
| ^1Ag | 3 | 0.6390407 | 17.38918 | 140253.219 | 91.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5196929 | 14.14156 | 114059.398 | 97.21 |
| ^3Ag | 2 | 0.5944557 | 16.17596 | 130467.947 | 96.30 |
| ^3Ag | 3 | 0.6325459 | 17.21245 | 138827.779 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4539686 | 12.35312 | 99634.599 | 81.04 |
| ^1B3u | 2 | 0.5711649 | 15.54219 | 125356.196 | 95.59 |
| ^1B3u | 3 | 0.6269591 | 17.06042 | 137601.614 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3899607 | 10.61137 | 85586.480 | 95.88 |
| ^3B3u | 2 | 0.5536304 | 15.06505 | 121507.834 | 98.64 |
| ^3B3u | 3 | 0.6181352 | 16.82031 | 135664.989 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4539686 | 12.35312 | 99634.599 | 81.04 |
| ^1B2u | 2 | 0.5711649 | 15.54219 | 125356.196 | 95.59 |
| ^1B2u | 3 | 0.6269591 | 17.06042 | 137601.614 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3899607 | 10.61137 | 85586.480 | 95.88 |
| ^3B2u | 2 | 0.5536304 | 15.06505 | 121507.834 | 98.64 |
| ^3B2u | 3 | 0.6181352 | 16.82031 | 135664.989 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6390403 | 17.38917 | 140253.127 | 87.48 |
| ^1B1g | 2 | 0.6460148 | 17.57896 | 141783.856 | 88.62 |
| ^1B1g | 3 | 0.9162799 | 24.93324 | 201100.195 | 20.81 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6378078 | 17.35563 | 139982.639 | 96.98 |
| ^3B1g | 2 | 0.6456174 | 17.56814 | 141696.644 | 96.41 |
| ^3B1g | 3 | 0.9175397 | 24.96752 | 201376.682 | 51.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2692442 | 7.32651 | 59092.272 | 96.91 |
| ^1B1u | 2 | 0.3639715 | 9.90417 | 79882.512 | 96.05 |
| ^1B1u | 3 | 0.5159300 | 14.03917 | 113233.550 | 93.35 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1549974 | 4.21769 | 34017.992 | 99.31 |
| ^3B1u | 2 | 0.2000693 | 5.44416 | 43910.126 | 99.27 |
| ^3B1u | 3 | 0.3926687 | 10.68506 | 86180.820 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2349802 | 6.39414 | 51572.194 | 93.77 |
| ^1B2g | 2 | 0.4676841 | 12.72633 | 102644.805 | 97.15 |
| ^1B2g | 3 | 0.6528588 | 17.76519 | 143285.952 | 93.60 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2004498 | 5.45452 | 43993.643 | 98.29 |
| ^3B2g | 2 | 0.4240367 | 11.53863 | 93065.294 | 99.22 |
| ^3B2g | 3 | 0.6450484 | 17.55266 | 141571.766 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2349802 | 6.39414 | 51572.194 | 93.77 |
| ^1B3g | 2 | 0.4676841 | 12.72633 | 102644.805 | 97.15 |
| ^1B3g | 3 | 0.6528588 | 17.76519 | 143285.952 | 93.60 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2004498 | 5.45452 | 43993.643 | 98.29 |
| ^3B3g | 2 | 0.4240367 | 11.53863 | 93065.294 | 99.22 |
| ^3B3g | 3 | 0.6450484 | 17.55266 | 141571.766 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2407795 | 6.55194 | 52844.992 | 97.42 |
| ^1Au | 2 | 0.2692443 | 7.32651 | 59092.292 | 96.91 |
| ^1Au | 3 | 0.7530024 | 20.49024 | 165264.913 | 93.64 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2000682 | 5.44413 | 43909.897 | 99.27 |
| ^3Au | 2 | 0.2381769 | 6.48112 | 52273.792 | 99.05 |
| ^3Au | 3 | 0.7496399 | 20.39874 | 164526.940 | 98.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7579452260
2 ^1Ag -108.6609623284
3 ^1Ag -108.6598330021
1 ^3Ag -108.7791808329
2 ^3Ag -108.7044179848
3 ^3Ag -108.6663277870
1 ^1B3u -108.8449050527
2 ^1B3u -108.7277088336
3 ^1B3u -108.6719146046
1 ^3B3u -108.9089129959
2 ^3B3u -108.7452432641
3 ^3B3u -108.6807385177
1 ^1B2u -108.8449050527
2 ^1B2u -108.7277088336
3 ^1B2u -108.6719146046
1 ^3B2u -108.9089129959
2 ^3B2u -108.7452432641
3 ^3B2u -108.6807385177
1 ^1B1g -108.6598334214
2 ^1B1g -108.6528589053
3 ^1B1g -108.3825937797
1 ^3B1g -108.6610658543
2 ^3B1g -108.6532562762
3 ^3B1g -108.3813340117
1 ^1B1u -109.0296294909
2 ^1B1u -108.9349021862
3 ^1B1u -108.7829436729
1 ^3B1u -109.1438763152
2 ^3B1u -109.0988044376
3 ^3B1u -108.9062049814
1 ^1B2g -109.0638934849
2 ^1B2g -108.8311895456
3 ^1B2g -108.6460148562
1 ^3B2g -109.0984239049
2 ^3B2g -108.8748370128
3 ^3B2g -108.6538252620
1 ^1B3g -109.0638934849
2 ^1B3g -108.8311895456
3 ^1B3g -108.6460148562
1 ^3B3g -109.0984239049
2 ^3B3g -108.8748370128
3 ^3B3g -108.6538252620
1 ^1Au -109.0580941917
2 ^1Au -109.0296294008
3 ^1Au -108.5458713377
1 ^3Au -109.0988054811
2 ^3Au -109.0606967731
3 ^3Au -108.5492337890
Total SCF energy: -108.6816630468
Total RSTAR energy: -109.2988736948
Total CCSD energy: -109.1709641159
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3186074 | 8.66975 | 69926.246 | 1.34 |
| ^1Ag | 2 | 0.4520130 | 12.29990 | 99205.392 | 14.57 |
| ^1Ag | 3 | 0.4579236 | 12.46074 | 100502.622 | 0.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5067515 | 13.78941 | 111219.091 | 22.17 |
| ^3Ag | 2 | 0.5272358 | 14.34682 | 115714.877 | 98.27 |
| ^3Ag | 3 | 0.5655666 | 15.38985 | 124127.517 | 60.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3921004 | 10.66960 | 86056.093 | 36.85 |
| ^1B3u | 2 | 0.4998450 | 13.60148 | 109703.304 | 34.51 |
| ^1B3u | 3 | 0.5239538 | 14.25751 | 114994.569 | 45.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3716719 | 10.11371 | 81572.558 | 90.54 |
| ^3B3u | 2 | 0.3859863 | 10.50322 | 84714.210 | 7.58 |
| ^3B3u | 3 | 0.4499086 | 12.24264 | 98743.526 | 31.49 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3921004 | 10.66960 | 86056.093 | 36.85 |
| ^1B2u | 2 | 0.4998450 | 13.60148 | 109703.304 | 34.51 |
| ^1B2u | 3 | 0.5239538 | 14.25751 | 114994.569 | 45.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3716719 | 10.11371 | 81572.558 | 90.54 |
| ^3B2u | 2 | 0.3859863 | 10.50322 | 84714.210 | 7.58 |
| ^3B2u | 3 | 0.4499086 | 12.24264 | 98743.526 | 31.49 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3791620 | 10.31752 | 83216.430 | 0.03 |
| ^1B1g | 2 | 0.4520129 | 12.29990 | 99205.368 | 8.48 |
| ^1B1g | 3 | 0.4579235 | 12.46073 | 100502.580 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3173184 | 8.63467 | 69643.334 | 0.34 |
| ^3B1g | 2 | 0.3766760 | 10.24988 | 82670.830 | 1.42 |
| ^3B1g | 3 | 0.4743263 | 12.90708 | 104102.599 | 20.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1983487 | 5.39734 | 43532.518 | 95.22 |
| ^1B1u | 2 | 0.3279622 | 8.92431 | 71979.391 | 95.51 |
| ^1B1u | 3 | 0.5456285 | 14.84731 | 119751.606 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0618270 | 1.68240 | 13569.450 | 99.41 |
| ^3B1u | 2 | 0.1250211 | 3.40200 | 27438.956 | 99.29 |
| ^3B1u | 3 | 0.3543863 | 9.64334 | 77778.805 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2002871 | 5.45009 | 43957.927 | 94.52 |
| ^1B2g | 2 | 0.4012239 | 10.91786 | 88058.458 | 95.90 |
| ^1B2g | 3 | 0.6114546 | 16.63853 | 134198.774 | 80.37 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1572995 | 4.28034 | 34523.245 | 98.77 |
| ^3B2g | 2 | 0.3546880 | 9.65155 | 77845.023 | 99.06 |
| ^3B2g | 3 | 0.6095946 | 16.58791 | 133790.558 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2002871 | 5.45009 | 43957.927 | 94.52 |
| ^1B3g | 2 | 0.4012239 | 10.91786 | 88058.458 | 95.90 |
| ^1B3g | 3 | 0.6114546 | 16.63853 | 134198.774 | 80.37 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1572995 | 4.28034 | 34523.245 | 98.77 |
| ^3B3g | 2 | 0.3546880 | 9.65155 | 77845.023 | 99.06 |
| ^3B3g | 3 | 0.6095946 | 16.58791 | 133790.558 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1760012 | 4.78924 | 38627.788 | 96.69 |
| ^1Au | 2 | 0.1983490 | 5.39735 | 43532.580 | 95.22 |
| ^1Au | 3 | 0.7058842 | 19.20809 | 154923.682 | 86.65 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1250205 | 3.40198 | 27438.835 | 99.29 |
| ^3Au | 2 | 0.1631184 | 4.43868 | 35800.349 | 98.87 |
| ^3Au | 3 | 0.7066194 | 19.22809 | 155085.026 | 96.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8523566912
2 ^1Ag -108.7189510878
3 ^1Ag -108.7130404702
1 ^3Ag -108.6642126444
2 ^3Ag -108.6437283379
3 ^3Ag -108.6053975282
1 ^1B3u -108.7788637020
2 ^1B3u -108.6711190789
3 ^1B3u -108.6470103047
1 ^3B3u -108.7992921925
2 ^3B3u -108.7849777716
3 ^3B3u -108.7210555037
1 ^1B2u -108.7788637020
2 ^1B2u -108.6711190789
3 ^1B2u -108.6470103047
1 ^3B2u -108.7992921925
2 ^3B2u -108.7849777716
3 ^3B2u -108.7210555037
1 ^1B1g -108.7918021585
2 ^1B1g -108.7189511975
3 ^1B1g -108.7130406638
1 ^3B1g -108.8536457370
2 ^3B1g -108.7942880958
3 ^3B1g -108.6966377718
1 ^1B1u -108.9726153686
2 ^1B1u -108.8430018752
3 ^1B1u -108.6253356473
1 ^3B1u -109.1091371514
2 ^3B1u -109.0459430305
3 ^3B1u -108.8165778014
1 ^1B2g -108.9706770608
2 ^1B2g -108.7697402573
3 ^1B2g -108.5595095073
1 ^3B2g -109.0136646359
2 ^3B2g -108.8162760916
3 ^3B2g -108.5613694761
1 ^1B3g -108.9706770608
2 ^1B3g -108.7697402573
3 ^1B3g -108.5595095073
1 ^3B3g -109.0136646359
2 ^3B3g -108.8162760916
3 ^3B3g -108.5613694761
1 ^1Au -108.9949629608
2 ^1Au -108.9726150853
3 ^1Au -108.4650798744
1 ^3Au -109.0459435853
2 ^3Au -109.0078457226
3 ^3Au -108.4643447367
Total SCF energy: -108.6816630468
Total RSTAR energy: -109.1709641159
Total CC3 energy: -109.2214343591
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2470229 | 6.72184 | 54215.263 | 0.93 |
| ^1Ag | 2 | 0.3723981 | 10.13347 | 81731.944 | 0.56 |
| ^1Ag | 3 | 0.3834694 | 10.43473 | 84161.805 | 5.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2495342 | 6.79017 | 54766.435 | 0.29 |
| ^3Ag | 2 | 0.4137862 | 11.25969 | 90815.568 | 3.37 |
| ^3Ag | 3 | 0.5068882 | 13.79313 | 111249.109 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3155304 | 8.58602 | 69250.914 | 13.29 |
| ^1B3u | 2 | 0.4143225 | 11.27429 | 90933.274 | 3.69 |
| ^1B3u | 3 | 0.4756794 | 12.94390 | 104399.571 | 64.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2930860 | 7.97528 | 64324.936 | 3.70 |
| ^3B3u | 2 | 0.3220040 | 8.76218 | 70671.714 | 40.34 |
| ^3B3u | 3 | 0.3844328 | 10.46095 | 84373.247 | 54.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3155304 | 8.58602 | 69250.914 | 13.29 |
| ^1B2u | 2 | 0.4143225 | 11.27429 | 90933.274 | 3.69 |
| ^1B2u | 3 | 0.4756794 | 12.94390 | 104399.571 | 64.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2930860 | 7.97528 | 64324.936 | 3.70 |
| ^3B2u | 2 | 0.3220040 | 8.76218 | 70671.714 | 40.34 |
| ^3B2u | 3 | 0.3844328 | 10.46095 | 84373.247 | 54.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3139097 | 8.54192 | 68895.216 | 0.03 |
| ^1B1g | 2 | 0.3723970 | 10.13344 | 81731.690 | 0.30 |
| ^1B1g | 3 | 0.3834648 | 10.43461 | 84160.805 | 2.96 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2495335 | 6.79015 | 54766.264 | 0.29 |
| ^3B1g | 2 | 0.3005584 | 8.17861 | 65964.943 | 0.92 |
| ^3B1g | 3 | 0.3956351 | 10.76578 | 86831.871 | 5.19 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1795444 | 4.88565 | 39405.436 | 95.82 |
| ^1B1u | 2 | 0.2608532 | 7.09818 | 57250.661 | 96.22 |
| ^1B1u | 3 | 0.4832714 | 13.15048 | 106065.803 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0685664 | 1.86579 | 15048.581 | 99.34 |
| ^3B1u | 2 | 0.1202918 | 3.27331 | 26400.988 | 99.31 |
| ^3B1u | 3 | 0.3468103 | 9.43719 | 76116.051 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1908559 | 5.19345 | 41888.019 | 94.05 |
| ^1B2g | 2 | 0.3807283 | 10.36014 | 83560.201 | 95.35 |
| ^1B2g | 3 | 0.5508621 | 14.98972 | 120900.249 | 35.28 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1512353 | 4.11532 | 33192.317 | 98.66 |
| ^3B2g | 2 | 0.3411196 | 9.28234 | 74867.091 | 98.94 |
| ^3B2g | 3 | 0.5418700 | 14.74503 | 118926.722 | 20.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1908559 | 5.19345 | 41888.019 | 94.05 |
| ^1B3g | 2 | 0.3807283 | 10.36014 | 83560.201 | 95.35 |
| ^1B3g | 3 | 0.5508621 | 14.98972 | 120900.249 | 35.28 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1512353 | 4.11532 | 33192.317 | 98.66 |
| ^3B3g | 2 | 0.3411196 | 9.28234 | 74867.091 | 98.94 |
| ^3B3g | 3 | 0.5418700 | 14.74503 | 118926.722 | 20.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1598523 | 4.34980 | 35083.517 | 97.25 |
| ^1Au | 2 | 0.1795424 | 4.88560 | 39405.008 | 95.82 |
| ^1Au | 3 | 0.6675249 | 18.16428 | 146504.779 | 78.76 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1202924 | 3.27332 | 26401.120 | 99.31 |
| ^3Au | 2 | 0.1503605 | 4.09152 | 33000.311 | 98.84 |
| ^3Au | 3 | 0.6211092 | 16.90124 | 136317.716 | 2.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9744114419
2 ^1Ag -108.8490362176
3 ^1Ag -108.8379649585
1 ^3Ag -108.9719001205
2 ^3Ag -108.8076481832
3 ^3Ag -108.7145461173
1 ^1B3u -108.9059039768
2 ^1B3u -108.8071118731
3 ^1B3u -108.7457549101
1 ^3B3u -108.9283483820
2 ^3B3u -108.8994303332
3 ^3B3u -108.8370015550
1 ^1B2u -108.9059039768
2 ^1B2u -108.8071118731
3 ^1B2u -108.7457549101
1 ^3B2u -108.9283483820
2 ^3B2u -108.8994303332
3 ^3B2u -108.8370015550
1 ^1B1g -108.9075246559
2 ^1B1g -108.8490373764
3 ^1B1g -108.8379695115
1 ^3B1g -108.9719008958
2 ^3B1g -108.9208759616
3 ^3B1g -108.8257992422
1 ^1B1u -109.0418899810
2 ^1B1u -108.9605811514
3 ^1B1u -108.7381629957
1 ^3B1u -109.1528679781
2 ^3B1u -109.1011426067
3 ^3B1u -108.8746241075
1 ^1B2g -109.0305785018
2 ^1B2g -108.8407060640
3 ^1B2g -108.6705722891
1 ^3B2g -109.0701990346
2 ^3B2g -108.8803147909
3 ^3B2g -108.6795643370
1 ^1B3g -109.0305785018
2 ^1B3g -108.8407060640
3 ^1B3g -108.6705722891
1 ^3B3g -109.0701990346
2 ^3B3g -108.8803147909
3 ^3B3g -108.6795643370
1 ^1Au -109.0615820941
2 ^1Au -109.0418919291
3 ^1Au -108.5539094631
1 ^3Au -109.1011420064
2 ^3Au -109.0710738795
3 ^3Au -108.6003251377
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 67929.368 17063.474
Date and time (Linux) : Sat Jan 25 14:09:45 2020
Host name : nazare054.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 52 minutes 13 seconds
Total wall time used in DALTON: 4 hours 44 minutes 24 seconds
Date and time (Linux) : Sat Jan 25 14:09:45 2020
Host name : nazare054.cluster
Reference in New Issue Copy Permalink