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BSE-PES/Data/diatomics/N2/QZ/n2_n2-23.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:52:26 2020
Host name : nazare087.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 1.15000000 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 1.1500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
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: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.371733 0.000000 1.000000 0.000000
IC 10.371733 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48726.57 MHz ( 1.625344 cm-1)
@ Nuclear repulsion energy : 21.304347826087 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 2.56 seconds
Total CPU time used in HERMIT: 2.77 seconds
Total wall time used in HERMIT: 0.70 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
-15.687168 -1.319502 -0.499788
Huckel EHT eigenvalues for symmetry : 2
-0.627453
Huckel EHT eigenvalues for symmetry : 3
-0.627453
Huckel EHT eigenvalues for symmetry : 5
-15.684969 -0.827130 -0.259043
Huckel EHT eigenvalues for symmetry : 6
-0.389947
Huckel EHT eigenvalues for symmetry : 7
-0.389947
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:52:27 2020
Host name : nazare087.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -108.677096924 2.62D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012367
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.925342778 4.91D-01 -2.48D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003558
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.935271961 9.92D-02 -9.93D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007832
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.936091554 2.17D-02 -8.20D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007189
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.936137825 3.71D-03 -4.63D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007379
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.936139461 4.07D-04 -1.64D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007359
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.936139477 3.14D-05 -1.52D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007362
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.936139477 4.54D-06 -8.92D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007362
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.936139477 7.17D-07 -2.39D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.936139476782 7.17D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.72255902 -1.38744791 -0.62191816 0.27636549 0.39799399
0.76581720 1.10508500 1.25468905 1.66286211 2.49496322
2.81636574 2.95494909 3.04245053 3.36687045 4.43918286
6.61923229 6.80676668 7.01295657 7.37288805 8.41596905
8.77762018 8.94914477 9.03944012
2 B3u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011
2.60096660 3.15213733 3.51725832 6.68502873 7.14471940
8.67659954 8.71708991 9.16514725 10.00439533 11.05225075
25.93512632
3 B2u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011
2.60096660 3.15213733 3.51725832 6.68502873 7.14471940
8.67659954 8.71708991 9.16514725 10.00439533 11.05225075
25.93512632
4 B1g 0.76581720 2.49496322 2.95494909 6.80676668 7.01295657
8.77762018 8.94914477 10.48811271
5 B1u -15.72063388 -0.81633032 0.28124357 0.55435914 0.74548644
1.10628212 1.22590225 1.50734055 2.67287737 3.10391323
3.18910231 3.29059369 3.53842332 4.67126411 5.62501262
6.78279767 7.25388061 8.20588240 8.71701989 9.04405492
9.12191082 9.83380861
6 B2g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235
3.02449123 3.37644299 4.65582810 7.86450295 7.92985483
8.73860444 8.87466442 9.62552313 11.54700155 16.62548222
26.37331675
7 B3g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235
3.02449123 3.37644299 4.65582810 7.86450295 7.92985483
8.73860444 8.87466442 9.62552313 11.54700155 16.62548222
26.37331675
8 Au 1.10628212 3.10391323 3.53842332 7.25388061 8.71701989
9.12191082 9.83380861 11.51364193
E(LUMO) : 0.09972709 au (symmetry 7)
- E(HOMO) : -0.56780072 au (symmetry 3)
------------------------------------------
gap : 0.66752782 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.597 0.330
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.936139476782
@ Nuclear repulsion: 21.304347826087
@ Electronic energy: -130.240487302869
@ Final gradient norm: 0.000000716899
Date and time (Linux) : Wed Jan 22 22:52:27 2020
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7090 -0.0093 0.0025 0.0884 -0.0051 -0.0000 0.1876
2 N :s 0.0075 0.6381 0.2378 0.0862 -0.0038 -0.0000 1.1309
3 N :s 0.0008 0.0087 -0.0247 -0.7947 0.1880 0.0000 -1.9028
4 N :s -0.0054 -0.0612 0.0444 -0.2047 0.1212 0.0000 1.3143
5 N :s -0.0032 -0.1076 0.1885 3.1851 -0.2888 0.0000 3.5623
6 N :pz -0.0094 -0.2852 0.6907 -0.1430 -0.1793 0.0000 -0.0435
7 N :pz 0.0052 0.0024 -0.0070 0.1446 0.6762 -0.0000 -0.4373
8 N :pz 0.0048 0.0641 -0.0571 -0.6592 -3.1658 -0.0000 2.1904
9 N :pz 0.0022 0.0564 -0.0605 0.1174 1.7689 0.0000 -1.0086
10 N :dxx -0.0006 0.0000 0.0015 -0.0306 0.0046 0.0786 -0.0758
11 N :dyy -0.0006 0.0000 0.0015 -0.0306 0.0046 -0.0786 -0.0758
12 N :dzz -0.0009 0.0039 -0.0022 -0.0259 -0.0000 -0.0000 -0.0181
13 N :dxx 0.0008 -0.0066 0.0018 -0.0454 -0.0121 -0.3480 -0.0722
14 N :dyy 0.0008 -0.0066 0.0018 -0.0454 -0.0121 0.3480 -0.0722
15 N :dzz 0.0030 0.0135 -0.0188 -0.0884 0.0834 0.0000 -0.3421
16 N :dxx 0.0003 -0.0005 -0.0103 -0.5865 0.1540 0.3360 -1.3132
17 N :dyy 0.0003 -0.0005 -0.0103 -0.5865 0.1540 -0.3360 -1.3132
18 N :dzz 0.0004 0.0105 -0.0199 -0.5941 0.0220 -0.0000 -0.7475
19 N :fxxz -0.0002 -0.0002 0.0001 0.0055 0.0190 -0.0018 -0.0081
20 N :fyyz -0.0002 -0.0002 0.0001 0.0055 0.0190 0.0018 -0.0081
21 N :fzzz -0.0003 -0.0017 0.0012 0.0049 0.0169 -0.0000 -0.0063
22 N :fxxz -0.0001 -0.0012 -0.0002 0.0662 0.3302 0.0010 -0.2054
23 N :fyyz -0.0001 -0.0012 -0.0002 0.0662 0.3302 -0.0010 -0.2054
24 N :fzzz -0.0003 -0.0047 0.0024 0.0712 0.3553 0.0000 -0.2623
25 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 0.0331 -0.0250
26 N :g500 -0.0002 0.0008 -0.0002 -0.0189 0.0047 0.0000 -0.0500
27 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 0.0334 -0.0380
28 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 -0.0331 -0.0250
29 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 -0.0334 -0.0380
Orbital 8 9 10 11 12 13
1 N :s -0.1321 0.0723 0.0000 0.2394 -0.0000 -0.3274
2 N :s -0.7898 0.3367 0.0000 0.6176 -0.0000 -0.7256
3 N :s 0.8661 -0.5512 0.0000 -3.9782 -0.0000 3.5266
4 N :s -1.7293 2.8420 -0.0000 5.3886 0.0000 -6.2693
5 N :s -1.1826 -0.4897 -0.0000 2.6045 0.0000 -1.7066
6 N :pz -0.4991 -0.4029 -0.0000 -0.0639 0.0000 0.2346
7 N :pz -1.1942 -2.4998 -0.0000 -0.5675 0.0000 -0.6670
8 N :pz 5.6411 9.9031 0.0000 3.3936 -0.0000 3.4826
9 N :pz -1.3153 -0.0406 -0.0000 -0.8746 0.0000 -0.7265
10 N :dxx 0.0182 0.0162 -0.0887 -0.1323 0.1699 0.1033
11 N :dyy 0.0182 0.0162 0.0887 -0.1323 -0.1699 0.1033
12 N :dzz 0.0805 -0.1315 0.0000 -0.0061 -0.0000 0.1943
13 N :dxx 0.1426 -0.2431 0.5771 0.0400 -1.1747 0.4973
14 N :dyy 0.1426 -0.2431 -0.5771 0.0400 1.1747 0.4973
15 N :dzz -0.1710 0.5515 -0.0000 -1.2679 0.0000 -0.3926
16 N :dxx 0.2729 0.2424 -0.1735 -1.3312 0.2353 0.7363
17 N :dyy 0.2729 0.2424 0.1735 -1.3312 -0.2353 0.7363
18 N :dzz 1.1409 -1.2681 0.0000 -0.4892 -0.0000 1.4763
19 N :fxxz -0.0338 -0.0553 0.0267 -0.0182 0.0178 -0.0331
20 N :fyyz -0.0338 -0.0553 -0.0267 -0.0182 -0.0178 -0.0331
21 N :fzzz -0.0229 -0.0818 -0.0000 0.0101 -0.0000 -0.0078
22 N :fxxz -0.5595 -1.1853 -0.2809 -0.3679 -0.1544 -0.4249
23 N :fyyz -0.5595 -1.1853 0.2809 -0.3679 0.1544 -0.4249
24 N :fzzz -0.6582 -1.1362 -0.0000 -0.5322 0.0000 -0.6011
25 N :g500 0.0043 0.0116 -0.0420 -0.0534 0.0818 0.0263
26 N :g500 0.0085 0.0231 -0.0000 -0.1067 0.0000 0.0525
27 N :g500 0.0219 -0.0449 -0.0472 -0.0620 0.0727 0.0914
28 N :g500 0.0043 0.0116 0.0420 -0.0534 -0.0818 0.0263
29 N :g500 0.0219 -0.0449 0.0472 -0.0620 -0.0727 0.0914
30 N :g500 0.0313 -0.0569 0.0000 0.0281 -0.0000 0.0812
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169
2 N :px -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753
3 N :px -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390
4 N :px -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089
5 N :dxz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264
6 N :dxz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701
7 N :dxz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723
8 N :fxxx 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763
9 N :fxyy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763
10 N :fxzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803
11 N :fxxx 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443
12 N :fxyy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443
13 N :fxzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419
14 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140
15 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140
16 N :g500 -0.0012 0.0059 -0.0629 0.0107 0.0000 -0.1400 -0.0143
Orbital 8 9 10 11
1 N :px 0.1077 0.0000 -0.9667 -3.9424
2 N :px 0.3167 -0.0000 0.2200 0.4908
3 N :px -0.7175 0.0000 0.9857 5.2410
4 N :px -0.0424 -0.0000 0.1938 0.7865
5 N :dxz 0.1691 0.0000 -0.6944 0.4933
6 N :dxz -1.2886 -0.0000 3.0009 -1.8509
7 N :dxz 0.5517 -0.0000 -0.3403 0.1545
8 N :fxxx -0.0066 0.0033 -0.0393 0.1639
9 N :fxyy -0.0066 -0.0098 -0.0393 0.1639
10 N :fxzz 0.0608 0.0000 0.2327 -0.0029
11 N :fxxx 0.2509 -0.0163 -0.0689 -0.5344
12 N :fxyy 0.2509 0.0489 -0.0689 -0.5344
13 N :fxzz -0.4059 -0.0000 -0.1464 -0.4523
14 N :g500 0.0753 -0.1353 -0.1840 0.1832
15 N :g500 0.0753 0.4058 -0.1840 0.1832
16 N :g500 0.0583 0.0000 -0.4429 0.1912
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169
2 N :py -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753
3 N :py -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390
4 N :py -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089
5 N :dyz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264
6 N :dyz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701
7 N :dyz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723
8 N :fxxy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763
9 N :fyyy 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763
10 N :fyzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803
11 N :fxxy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443
12 N :fyyy 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443
13 N :fyzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419
14 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140
15 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140
16 N :g500 -0.0012 0.0059 -0.0629 0.0107 -0.0000 -0.1400 -0.0143
Orbital 8 9 10 11
1 N :py 0.1077 0.0000 -0.9667 -3.9424
2 N :py 0.3167 -0.0000 0.2200 0.4908
3 N :py -0.7175 0.0000 0.9857 5.2410
4 N :py -0.0424 -0.0000 0.1938 0.7865
5 N :dyz 0.1691 0.0000 -0.6944 0.4933
6 N :dyz -1.2886 -0.0000 3.0009 -1.8509
7 N :dyz 0.5517 -0.0000 -0.3403 0.1545
8 N :fxxy -0.0066 -0.0098 -0.0393 0.1639
9 N :fyyy -0.0066 0.0033 -0.0393 0.1639
10 N :fyzz 0.0608 0.0000 0.2327 -0.0029
11 N :fxxy 0.2509 0.0489 -0.0689 -0.5344
12 N :fyyy 0.2509 -0.0163 -0.0689 -0.5344
13 N :fyzz -0.4059 -0.0000 -0.1464 -0.4523
14 N :g500 0.0753 0.4058 -0.1840 0.1832
15 N :g500 0.0753 -0.1353 -0.1840 0.1832
16 N :g500 0.0583 0.0000 -0.4429 0.1912
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1572 -0.1775 -0.3397 -0.0220 0.0000 2.1454 1.3259
2 N :dxy -0.6961 1.1542 2.3495 -0.0953 -0.0000 -8.1365 -4.8404
3 N :dxy 0.6720 -0.3470 -0.4705 0.0470 0.0000 0.6208 0.3552
4 N :fxyz -0.0036 0.0535 -0.0355 -0.1782 -0.0000 -0.4509 0.6849
5 N :fxyz 0.0019 -0.5617 0.3088 0.1398 0.0000 0.1494 -0.3121
6 N :g500 0.0662 -0.0841 -0.1637 -0.0663 0.2018 0.8375 0.4637
7 N :g500 0.0662 -0.0841 -0.1637 -0.0663 -0.2018 0.8375 0.4637
8 N :g500 0.0668 -0.0943 -0.1454 0.3993 0.0000 0.7872 0.5935
Orbital 8
1 N :dxy -2.2107
2 N :dxy 13.5737
3 N :dxy -0.7049
4 N :fxyz -0.0379
5 N :fxyz 0.0503
6 N :g500 -1.5126
7 N :g500 -1.5126
8 N :g500 -1.4990
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0026 0.0327 -0.1009 -0.0090 -0.0000 0.1503
2 N :s 0.0063 0.6540 -0.1318 -0.3709 0.4081 -0.0000 0.7361
3 N :s 0.0013 0.0074 0.0302 1.1811 0.7261 0.0000 -0.6900
4 N :s -0.0037 0.0284 -2.0668 2.0756 -1.5297 0.0000 -6.2810
5 N :s -0.0042 0.0125 -5.1948 -17.8385 -12.6255 -0.0000 1.1929
6 N :pz -0.0088 0.2956 0.0091 0.2828 -0.6361 0.0000 0.7787
7 N :pz 0.0055 -0.0001 -0.3443 0.1793 -0.3500 -0.0000 -1.1948
8 N :pz 0.0018 -0.0486 2.9344 -0.4528 3.4459 0.0000 9.2294
9 N :pz 0.0024 -0.0238 3.4321 5.0002 4.7713 0.0000 1.2424
10 N :dxx -0.0005 0.0021 -0.0071 0.0356 0.0196 0.0804 -0.0379
11 N :dyy -0.0005 0.0021 -0.0071 0.0356 0.0196 -0.0804 -0.0379
12 N :dzz -0.0009 0.0016 -0.0264 0.0352 -0.0208 0.0000 -0.0873
13 N :dxx 0.0009 -0.0004 -0.0109 0.0739 0.0432 -0.3640 -0.0729
14 N :dyy 0.0009 -0.0004 -0.0109 0.0739 0.0432 0.3640 -0.0729
15 N :dzz 0.0029 -0.0072 0.0534 0.0993 0.0910 0.0000 0.0611
16 N :dxx 0.0005 0.0056 -0.0175 1.2620 0.7181 0.5295 -0.8516
17 N :dyy 0.0005 0.0056 -0.0175 1.2620 0.7181 -0.5295 -0.8516
18 N :dzz 0.0007 0.0041 -0.9238 1.0955 -0.6995 0.0000 -3.1614
19 N :fxxz -0.0002 0.0003 -0.0052 0.0040 -0.0053 0.0031 -0.0231
20 N :fyyz -0.0002 0.0003 -0.0052 0.0040 -0.0053 -0.0031 -0.0231
22 N :fxxz 0.0001 0.0032 -0.1675 0.0553 -0.1894 -0.0142 -0.5502
23 N :fyyz 0.0001 0.0032 -0.1675 0.0553 -0.1894 0.0142 -0.5502
24 N :fzzz 0.0001 0.0027 -0.0586 0.0752 -0.0338 -0.0000 -0.2751
25 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 0.0323 -0.0055
26 N :g500 -0.0002 0.0007 0.0020 0.0252 0.0184 0.0000 -0.0111
27 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 0.0352 -0.0379
28 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 -0.0323 -0.0055
29 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 -0.0352 -0.0379
30 N :g500 -0.0003 0.0007 -0.0219 0.0107 -0.0213 -0.0000 -0.0655
Orbital 8 9 10 11 12
1 N :s -0.1893 0.0874 0.0000 -0.3888 -0.1069
2 N :s -1.2330 0.3424 0.0000 -0.8740 -0.2846
3 N :s 2.9234 1.5331 -0.0000 6.7567 0.9455
4 N :s -4.6154 -15.3854 -0.0000 -9.5478 -5.1187
5 N :s -20.2584 -8.2540 0.0000 -14.2189 1.2188
6 N :pz 0.3459 -0.7963 -0.0000 0.0465 -0.0530
7 N :pz -0.3753 -4.0616 -0.0000 0.9728 -3.3517
8 N :pz 5.2637 26.8813 0.0000 -1.6155 13.9684
9 N :pz 5.6680 3.8427 -0.0000 3.0803 -0.3108
10 N :dxx 0.0740 -0.0038 -0.1416 0.1723 0.0284
11 N :dyy 0.0740 -0.0038 0.1416 0.1723 0.0284
12 N :dzz 0.0266 -0.1265 -0.0000 0.1660 0.0515
13 N :dxx 0.1862 0.0529 1.0877 0.4690 0.1596
14 N :dyy 0.1862 0.0529 -1.0877 0.4690 0.1596
15 N :dzz 0.2973 0.4143 -0.0000 0.5679 -0.0364
16 N :dxx 2.2984 0.1883 -0.4450 2.6979 -0.4154
17 N :dyy 2.2984 0.1883 0.4450 2.6979 -0.4154
18 N :dzz -0.0634 -4.6175 -0.0000 1.7918 -1.2449
19 N :fxxz -0.0054 -0.0787 -0.0143 0.0200 -0.0919
20 N :fyyz -0.0054 -0.0787 0.0143 0.0200 -0.0919
21 N :fzzz -0.0055 -0.0172 -0.0000 -0.0009 -0.0301
22 N :fxxz -0.2371 -1.7852 0.1609 0.2586 -0.9464
23 N :fyyz -0.2371 -1.7852 -0.1609 0.2586 -0.9464
24 N :fzzz -0.0149 -1.0298 -0.0000 0.4322 -1.4660
25 N :g500 0.0312 0.0184 -0.0650 0.0642 0.0045
26 N :g500 0.0624 0.0368 -0.0000 0.1284 0.0090
27 N :g500 0.0323 -0.0385 -0.0784 0.1090 0.0331
28 N :g500 0.0312 0.0184 0.0650 0.0642 0.0045
29 N :g500 0.0323 -0.0385 0.0784 0.1090 0.0331
30 N :g500 -0.0129 -0.1447 -0.0000 0.0565 0.0085
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6407 0.4706 -0.5532 -0.5090 0.0000 -0.3848 0.6025
2 N :px 0.1056 -0.9043 -0.7817 -3.2501 -0.0000 0.7315 -3.0829
3 N :px -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914
4 N :px 0.5400 -2.2587 -1.6335 -0.6795 -0.0000 1.3165 -0.6884
5 N :dxz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665
6 N :dxz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684
7 N :dxz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187
8 N :fxxx 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852
9 N :fxyy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852
10 N :fxzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164
11 N :fxxx 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768
12 N :fxyy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768
13 N :fxzz 0.0562 -0.4541 -0.6211 -1.2582 -0.0000 1.2967 -1.1023
14 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283
15 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283
16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742
Orbital 8 9 10
1 N :px 0.0676 -0.0000 -1.7192
2 N :px 0.2286 -0.0000 0.3885
3 N :px -2.3123 0.0000 0.4890
4 N :px -0.4513 -0.0000 -0.1806
5 N :dxz 0.1679 0.0000 0.7597
6 N :dxz 0.2960 -0.0000 -2.6241
7 N :dxz 1.7352 0.0000 1.5729
8 N :fxxx -0.0112 0.0169 0.0093
9 N :fxyy -0.0112 -0.0506 0.0093
10 N :fxzz 0.0582 0.0000 0.1816
11 N :fxxx 0.1938 0.0149 -0.0499
12 N :fxyy 0.1938 -0.0448 -0.0499
13 N :fxzz -1.0509 -0.0000 -0.9069
14 N :g500 0.0975 -0.1566 0.1600
15 N :g500 0.0975 0.4698 0.1600
16 N :g500 0.1135 0.0000 0.6148
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6407 0.4706 -0.5532 -0.5090 -0.0000 -0.3848 0.6025
2 N :py 0.1056 -0.9043 -0.7817 -3.2501 0.0000 0.7315 -3.0829
3 N :py -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914
4 N :py 0.5400 -2.2587 -1.6335 -0.6795 0.0000 1.3165 -0.6884
5 N :dyz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665
6 N :dyz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684
7 N :dyz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187
8 N :fxxy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852
9 N :fyyy 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852
10 N :fyzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164
11 N :fxxy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768
12 N :fyyy 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768
13 N :fyzz 0.0562 -0.4541 -0.6211 -1.2582 0.0000 1.2967 -1.1023
14 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283
15 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283
16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742
Orbital 8 9 10
1 N :py 0.0676 -0.0000 -1.7192
2 N :py 0.2286 -0.0000 0.3885
3 N :py -2.3123 0.0000 0.4890
4 N :py -0.4513 -0.0000 -0.1806
5 N :dyz 0.1679 0.0000 0.7597
6 N :dyz 0.2960 -0.0000 -2.6241
7 N :dyz 1.7352 0.0000 1.5729
8 N :fxxy -0.0112 -0.0506 0.0093
9 N :fyyy -0.0112 0.0169 0.0093
10 N :fyzz 0.0582 0.0000 0.1816
11 N :fxxy 0.1938 -0.0448 -0.0499
12 N :fyyy 0.1938 0.0149 -0.0499
13 N :fyzz -1.0509 -0.0000 -0.9069
14 N :g500 0.0975 0.4698 0.1600
15 N :g500 0.0975 -0.1566 0.1600
16 N :g500 0.1135 0.0000 0.6148
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1608 -0.2831 0.0436 0.0000 -1.2687 -0.0684 0.8692
2 N :dxy -0.7279 2.1755 -0.4644 -0.0000 4.2334 -0.0650 -1.0393
3 N :dxy 1.0589 -0.8899 -0.3514 0.0000 -0.6721 0.2138 0.1457
4 N :fxyz 0.0062 -0.0287 -0.0916 -0.0000 -0.0562 0.8633 0.0605
5 N :fxyz -0.0284 0.3218 1.1358 0.0000 0.4611 -0.6436 0.3606
6 N :g500 0.0647 -0.1300 0.0196 0.2065 -0.3448 0.0114 0.0899
7 N :g500 0.0647 -0.1300 0.0196 -0.2065 -0.3448 0.0114 0.0899
8 N :g500 0.0705 -0.1568 0.0186 0.0000 -0.9150 0.0580 -0.3599
Orbital 8
1 N :dxy -3.4165
2 N :dxy 17.9677
3 N :dxy -1.2174
4 N :fxyz 0.0316
5 N :fxyz -0.2551
6 N :g500 -1.9477
7 N :g500 -1.9477
8 N :g500 -1.7689
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Wed Jan 22 22:52:27 2020
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.4460388636760086
Iter. 1: Coupled cluster CC2 energy : -109.4454147925858933
Iter. 2: Coupled cluster CC2 energy : -109.4562551884790196
Iter. 3: Coupled cluster CC2 energy : -109.4585231096268956
Iter. 4: Coupled cluster CC2 energy : -109.4584183654812080
Iter. 5: Coupled cluster CC2 energy : -109.4584157765072803
Iter. 6: Coupled cluster CC2 energy : -109.4584202505056254
Iter. 7: Coupled cluster CC2 energy : -109.4584204929511486
Iter. 8: Coupled cluster CC2 energy : -109.4584204498813875
Iter. 9: Coupled cluster CC2 energy : -109.4584203720974500
Iter. 10: Coupled cluster CC2 energy : -109.4584203771158997
CC2 energy converged to within 0.10D-07 is -109.458420377116
Final 2-norm of the CC vector function: 4.86606627D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361394768
Total MP2 energy: -109.4460388637
Total CC2 energy: -109.4584203771
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5658202803 15.3967530421
2 0.6719578746 18.2849038983
3 0.6742270790 18.3466520907
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.892600096777500
@@ 1 2 -108.786462502528721
@@ 1 3 -108.784193298142014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8812 %
Double Excitation Contribution : 6.1188 %
||T1||/||T2|| : 3.9170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.955059 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.109141 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.109141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2737 %
Double Excitation Contribution : 4.7263 %
||T1||/||T2|| : 4.4898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.774349 |
| 2 2 | 1 1 | 82 | | -0.399539 |
| 3 3 | 1 1 | 97 | | -0.399539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045247 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081714 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6746 %
Double Excitation Contribution : 3.3254 %
||T1||/||T2|| : 5.3918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.691682 |
| 3 3 | 1 1 | 97 | | 0.691682 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.040448 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.040448 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.056668 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.056668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196646
Printed all double excitations greater than 0.036471
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5343117869 14.5393633223
2 0.6527576973 17.7624404986
3 0.6655076580 18.1093845756
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.924108590176786
@@ 1 2 -108.805662679766868
@@ 1 3 -108.792912719147765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0349 %
Double Excitation Contribution (+/-): 0.6991 % / 1.2660 %
||T1||/||T2|| : 7.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968006 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.039099 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.039099 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051888 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9163 %
Double Excitation Contribution (+/-): 0.4711 % / 0.6126 %
||T1||/||T2|| : 9.5537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.247229 |
| 2 2 | 1 1 | 82 | | 0.637303 |
| 3 3 | 1 1 | 97 | | 0.637303 |
| 5 5 | 1 2 | 140 | | 0.268081 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3142 %
Double Excitation Contribution (+/-): 0.5650 % / 1.1209 %
||T1||/||T2|| : 7.6366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.911036 |
| 2 2 | 1 1 | 82 | | -0.214184 |
| 3 3 | 1 1 | 97 | | -0.214184 |
| 5 5 | 1 2 | 140 | | 0.205376 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 2 1 | 97 47 | (+) 18731 | -0.035272 |
| 7 1 5 3 | 1 2 2 1 | 97 55 | (+) 25067 | -0.035272 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.045695 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.045695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025968
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4892238203 13.3124573399
2 0.6026803059 16.3997653594
3 0.6312303899 17.1766526636
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.969196556777135
@@ 2 2 -108.855740071223366
@@ 2 3 -108.827189987253462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3500 %
Double Excitation Contribution : 9.6500 %
||T1||/||T2|| : 3.0599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.930301 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.074321 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.173816 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.139741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190105
Printed all double excitations greater than 0.062129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6418 %
Double Excitation Contribution : 3.3582 %
||T1||/||T2|| : 5.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.966216 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069533 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050446 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.038368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196613
Printed all double excitations greater than 0.036651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2062 %
Double Excitation Contribution : 5.7938 %
||T1||/||T2|| : 4.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.952175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.053905 |
| 6 1 1 5 | 1 6 2 2 | 17 149 | 43433 | 0.048442 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.101937 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.101015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194120
Printed all double excitations greater than 0.048141
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4018507789 10.9349159406
2 0.5829124714 15.8618552190
3 0.6281634989 17.0931983155
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.056569598185405
@@ 2 2 -108.875507905752826
@@ 2 3 -108.830256878206839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9908 %
Double Excitation Contribution (+/-): 0.5172 % / 1.4919 %
||T1||/||T2|| : 6.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.965709 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.046495 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.046201 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9252 %
Double Excitation Contribution (+/-): 0.3508 % / 0.7240 %
||T1||/||T2|| : 9.5939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.930872 |
| 2 1 | 1 3 | 31 | | 0.294909 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.023643 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.022415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9166 %
Double Excitation Contribution (+/-): 0.6347 % / 1.4488 %
||T1||/||T2|| : 6.8555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.293145 |
| 2 1 | 1 3 | 31 | | -0.936711 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.034515 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.037637 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.048673 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.049561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028868
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4892238203 13.3124573399
2 0.6026803059 16.3997653594
3 0.6312303899 17.1766526636
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.969196556777149
@@ 3 2 -108.855740071223366
@@ 3 3 -108.827189987253206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3500 %
Double Excitation Contribution : 9.6500 %
||T1||/||T2|| : 3.0599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.930301 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.139741 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.173816 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.074321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.190105
Printed all double excitations greater than 0.062129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6418 %
Double Excitation Contribution : 3.3582 %
||T1||/||T2|| : 5.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.966216 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050446 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069533 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.038368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196613
Printed all double excitations greater than 0.036651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2062 %
Double Excitation Contribution : 5.7938 %
||T1||/||T2|| : 4.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.952175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.053905 |
| 7 1 1 5 | 1 6 2 2 | 17 149 | 43433 | 0.048442 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.101015 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.101937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194120
Printed all double excitations greater than 0.048141
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4018507789 10.9349159405
2 0.5829124714 15.8618552190
3 0.6281634989 17.0931983155
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.056569598185419
@@ 3 2 -108.875507905752812
@@ 3 3 -108.830256878206612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9908 %
Double Excitation Contribution (+/-): 0.5172 % / 1.4919 %
||T1||/||T2|| : 6.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.965709 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062023 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.046495 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.046201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9252 %
Double Excitation Contribution (+/-): 0.3508 % / 0.7240 %
||T1||/||T2|| : 9.5939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.930872 |
| 3 1 | 1 3 | 31 | | 0.294909 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.023643 |
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.022415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9166 %
Double Excitation Contribution (+/-): 0.6347 % / 1.4488 %
||T1||/||T2|| : 6.8555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.293145 |
| 3 1 | 1 3 | 31 | | -0.936711 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.034515 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.037637 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.049561 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.048673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028868
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6742270404 18.3466510423
2 0.6796402950 18.4939531908
3 0.9630224213 26.2051731094
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.784193336670754
@@ 4 2 -108.778780082154967
@@ 4 3 -108.495397955795227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1024 %
Double Excitation Contribution : 3.8976 %
||T1||/||T2|| : 4.9656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.689636 |
| 3 2 | 1 1 | 25 | | 0.689628 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040934 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039725 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039726 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040935 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.041859 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.041857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3975 %
Double Excitation Contribution : 3.6025 %
||T1||/||T2|| : 5.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.690748 |
| 3 2 | 1 1 | 25 | | -0.690737 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.038052 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.038050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2644 %
Double Excitation Contribution : 5.7356 %
||T1||/||T2|| : 4.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | -0.969772 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.062834 |
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | 0.048328 |
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | 0.048328 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | -0.097832 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | -0.097832 |
| 4 1 5 5 | 3 9 2 2 | 67 152 | 48169 | 0.048281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194180
Printed all double excitations greater than 0.047898
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6681500565 18.1812878985
2 0.6799423595 18.5021727841
3 0.9593893499 26.1063122084
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.790270320572773
@@ 4 2 -108.778478017646961
@@ 4 3 -108.499031027167106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9559 %
Double Excitation Contribution (+/-): 0.2349 % / 0.8092 %
||T1||/||T2|| : 9.7351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.699124 |
| 3 2 | 1 1 | 25 | | 0.699148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004204 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004203 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006128 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004906 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006784 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004569 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010937 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004269 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.007888 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004905 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006783 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006128 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004794 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.008468 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.009612 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.008468 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004794 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006002 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010732 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004569 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010936 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.007888 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.004269 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006003 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010732 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.007357 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.010980 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009307 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010052 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.006737 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.007880 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.007854 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.010981 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.007144 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004337 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | -0.004213 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016688 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.004311 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007654 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.005108 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004759 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.004915 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006379 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004137 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016075 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010040 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008154 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016074 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008154 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.007855 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.010982 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007144 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004337 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | -0.004213 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.005108 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004758 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.004915 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006378 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004137 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016688 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.004311 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007653 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.007357 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.010980 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009308 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010053 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.006737 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.007879 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010039 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006373 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008741 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004671 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006373 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008741 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004671 |
| 8 5 1 1 | 7 2 1 3 | 7 58 | (-) 41341 | -0.004124 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.013891 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.011095 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006795 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.015836 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004741 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005472 |
| 7 5 2 1 | 11 2 1 3 | 35 58 | (+) 41369 | -0.004498 |
| 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | -0.004388 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.019084 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005267 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004738 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | 0.004925 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.011210 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | -0.004739 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | -0.006374 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | 0.006399 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005968 |
| 4 5 5 1 | 3 9 2 3 | 67 65 | (-) 41905 | 0.004295 |
| 8 6 1 2 | 3 12 3 1 | 19 96 | (+) 44089 | -0.004499 |
| 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | -0.004388 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.015834 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004741 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004738 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.013886 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.006794 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | -0.006374 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | 0.006399 |
| 4 6 5 2 | 7 11 1 1 | 63 95 | (-) 44061 | -0.004123 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.011209 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.004738 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.011093 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.019081 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005267 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005968 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | 0.004925 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005472 |
| 4 7 5 3 | 3 3 2 1 | 67 103 | (-) 44641 | 0.004295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.004087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8257 %
Double Excitation Contribution (+/-): 0.2451 % / 0.9292 %
||T1||/||T2|| : 9.1735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.699444 |
| 3 2 | 1 1 | 25 | | -0.699415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006324 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006212 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006212 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004665 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011085 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.008062 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006212 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006212 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | 0.004842 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010140 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005927 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.004843 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005927 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.004842 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.004842 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.006657 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.004842 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004843 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006058 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010861 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004665 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011085 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008063 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006058 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.010860 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.007494 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.011149 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009385 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010162 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.006790 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.007950 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.007943 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.011107 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007208 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004372 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019179 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004344 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007842 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | 0.005165 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.004811 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.004972 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006438 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017945 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011253 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007841 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017946 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.007841 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.007944 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011108 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007208 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004372 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.005165 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004811 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.004972 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006438 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019180 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.004344 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007842 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.007495 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.011149 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009386 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010163 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.006790 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.007950 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011253 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006419 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008864 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004715 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.006419 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.008864 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004715 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.016842 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.012415 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.010133 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.015979 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.004761 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006219 |
| 7 5 2 1 | 11 2 1 3 | 35 58 | (+) 41369 | 0.004540 |
| 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | 0.004414 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.021343 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.005817 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | -0.004802 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004902 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.011363 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | 0.004769 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.006404 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.006439 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006817 |
| 8 6 1 2 | 3 12 3 1 | 19 96 | (+) 44089 | -0.004540 |
| 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | -0.004414 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.015979 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004762 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004802 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016840 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.010133 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | -0.006404 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | 0.006439 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.011362 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.004769 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.012415 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.021343 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005817 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006817 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | 0.004901 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.004335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1508 %
Double Excitation Contribution (+/-): 0.5815 % / 1.2678 %
||T1||/||T2|| : 7.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | -0.987928 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.037608 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.037608 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.049101 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.049101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198142
Printed all double excitations greater than 0.027197
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3351752835 9.1205834173
2 0.5082281021 13.8295901524
3 0.5760872110 15.6761304377
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.123245093605277
@@ 5 2 -108.950192275021678
@@ 5 3 -108.882333166089779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5456 %
Double Excitation Contribution : 2.4544 %
||T1||/||T2|| : 6.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.686383 |
| 7 3 | 1 1 | 101 | | 0.686383 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.031407 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.032851 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.031407 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.032851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9883 %
Double Excitation Contribution : 3.0117 %
||T1||/||T2|| : 5.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.199329 |
| 5 1 | 3 3 | 59 | | 0.237362 |
| 6 2 | 1 1 | 85 | | 0.638076 |
| 7 3 | 1 1 | 101 | | 0.638076 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 2 3 | 54 57 | 9574 | 0.009011 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | 9602 | 0.006994 |
| 5 1 1 1 | 23 4 2 3 | 51 58 | 9741 | -0.008756 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | 9769 | -0.012603 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | 9617 | 0.006994 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | 9784 | -0.012603 |
| 1 1 5 1 | 20 4 1 3 | 136 58 | 9826 | 0.009130 |
| 1 1 5 1 | 22 4 1 3 | 138 58 | 9828 | -0.011462 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.032714 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | 14112 | -0.007270 |
| 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.014018 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | 14126 | 0.026250 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | 14129 | -0.011005 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.022233 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | 14169 | -0.011139 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | 0.023824 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | 14292 | 0.019791 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | 14294 | -0.013261 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | 14336 | -0.007517 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | 14459 | -0.007819 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | 14056 | 0.007860 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | 14223 | 0.008928 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.018475 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.007910 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.017973 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.008646 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | 14254 | 0.009132 |
| 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | 0.024938 |
| 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | -0.015987 |
| 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | -0.009930 |
| 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | 0.008396 |
| 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | -0.007756 |
| 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | 0.009213 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | 16728 | 0.007860 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.022233 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | 16841 | -0.011139 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | 0.023824 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | 16895 | 0.008928 |
| 5 3 1 3 | 8 5 1 1 | 8 101 | 17008 | -0.007517 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.018475 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | -0.007910 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.017973 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.008646 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | 16926 | 0.009132 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | 17116 | -0.007819 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | 16783 | 0.026250 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | 16786 | -0.011005 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.032714 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | 16799 | -0.007270 |
| 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | -0.014018 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | 16949 | 0.019791 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | 16951 | -0.013261 |
| 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | 0.024938 |
| 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | -0.015987 |
| 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | -0.009930 |
| 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | 0.008396 |
| 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | -0.007756 |
| 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | 0.009213 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | 23978 | -0.011451 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | 23979 | -0.007170 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | 23980 | 0.008302 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | 24022 | 0.007641 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.013079 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | 23963 | -0.011451 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | 23964 | -0.007170 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | 23965 | 0.008302 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.008752 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | 0.008206 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.008206 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.026584 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.034683 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | 0.009487 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | 30214 | -0.009375 |
| 5 1 2 2 | 14 5 1 1 | 62 50 | 34038 | -0.007186 |
| 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.012162 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | 34063 | -0.007186 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | 34175 | -0.007058 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | 36950 | -0.007058 |
| 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.012162 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | 39575 | -0.008879 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | -0.007501 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | 0.008752 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | 0.008206 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.008206 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.026584 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.034683 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | 0.009487 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | 42982 | -0.009375 |
| 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | -0.012162 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | 46590 | 0.007058 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | 47700 | -0.007186 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | 47812 | 0.007058 |
| 8 1 2 3 | 6 5 1 1 | 54 58 | 47710 | 0.007186 |
| 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | -0.012162 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | 52343 | -0.008879 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | -0.007501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.006942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9225 %
Double Excitation Contribution : 6.0775 %
||T1||/||T2|| : 3.9312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.954962 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056199 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.050253 |
| 1 1 5 1 | 20 4 1 3 | 136 58 | 9826 | -0.053450 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.104263 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.104263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193827
Printed all double excitations greater than 0.049305
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2332782368 6.3478237305
2 0.2746959665 7.4748574863
3 0.5577994652 15.1784955608
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.225142140276702
@@ 5 2 -109.183724410582471
@@ 5 3 -108.900620911875876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4588 %
Double Excitation Contribution (+/-): 0.1767 % / 0.3644 %
||T1||/||T2|| : 13.5569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.682329 |
| 7 3 | 1 1 | 101 | | 0.682329 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003335 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003376 |
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | -0.002960 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004342 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003292 |
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | 0.003041 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003417 |
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | -0.002960 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004342 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | 0.003292 |
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | 0.003041 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003417 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003335 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003376 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.004644 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007354 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009427 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.004868 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006721 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003536 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.002963 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011383 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004023 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.002963 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003536 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004023 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003778 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003148 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004763 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009427 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009808 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.004868 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005668 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006721 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005496 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011383 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.004644 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007354 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006951 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005680 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003367 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003236 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002999 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003236 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002999 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003729 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008003 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003564 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004395 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008003 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.003564 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004395 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004709 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003123 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003986 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.002950 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003849 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004709 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003123 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005021 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003414 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005364 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003653 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003917 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007455 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007921 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005841 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006487 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003118 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003873 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003572 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007921 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005841 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003159 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003729 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008003 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003564 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004395 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008003 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003564 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004395 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003986 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.002950 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003849 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004709 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003123 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004709 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003123 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007921 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005841 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003414 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005364 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003653 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006487 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003118 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003873 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003572 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005021 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003917 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007455 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007921 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005841 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003159 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.002963 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.002963 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004763 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009808 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005668 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005496 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006951 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005680 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003778 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003367 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4253 %
Double Excitation Contribution (+/-): 0.1390 % / 0.4357 %
||T1||/||T2|| : 13.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.686490 |
| 7 3 | 1 1 | 101 | | -0.686490 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003186 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003330 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004637 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003222 |
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | 0.003046 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003415 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004637 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003222 |
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | -0.003046 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003415 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003186 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003330 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.004835 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007477 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005040 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.011682 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006235 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006400 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003583 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008282 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006577 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003396 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004410 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003929 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003366 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003878 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011703 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003776 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003583 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003396 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003776 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004410 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003366 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003878 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008700 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005040 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006158 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.011682 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006954 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006235 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006400 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011703 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.004835 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007477 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008282 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003115 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006577 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003929 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003783 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007962 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003654 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004386 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003622 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004150 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003865 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004388 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003042 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005694 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003588 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005572 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003682 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003114 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004195 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004132 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008127 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003115 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007612 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005718 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003186 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003141 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003783 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003622 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007962 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003654 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004386 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004150 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003865 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004388 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003042 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003186 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003588 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005572 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003682 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004195 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003115 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005694 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003114 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004132 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.008127 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007612 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005718 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003141 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004318 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003881 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.004046 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004011 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003984 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003118 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004318 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003881 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008700 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006158 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006954 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.004046 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003115 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004011 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003984 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9792 %
Double Excitation Contribution (+/-): 0.7059 % / 1.3149 %
||T1||/||T2|| : 6.9632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.965364 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.051669 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.051669 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.038134 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028431
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2954958640 8.0408514872
2 0.6367594333 17.3271055892
3 0.7493298125 20.3903014266
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.162924513135096
@@ 6 2 -108.821660943802186
@@ 6 3 -108.709090564665416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7800 %
Double Excitation Contribution : 5.2200 %
||T1||/||T2|| : 4.2611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.954891 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.057419 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.095779 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.117627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3586 %
Double Excitation Contribution : 3.6414 %
||T1||/||T2|| : 5.1441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.966163 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.040330 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.046125 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.038706 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.056243 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.050418 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.051213 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.045418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6282 %
Double Excitation Contribution : 7.3718 %
||T1||/||T2|| : 3.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 3 | 34 | | 0.929277 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.067638 |
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.104923 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.076870 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.103556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192487
Printed all double excitations greater than 0.054302
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539728116 6.9109517565
2 0.6205264341 16.8853832114
3 0.7439678334 20.2443945538
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.204447565473117
@@ 6 2 -108.837893942991045
@@ 6 3 -108.714452543741643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6474 %
Double Excitation Contribution (+/-): 0.4097 % / 0.9429 %
||T1||/||T2|| : 8.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.971762 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.046676 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.035496 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.035359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9069 %
Double Excitation Contribution (+/-): 0.3198 % / 0.7733 %
||T1||/||T2|| : 9.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.953060 |
| 5 2 | 3 1 | 51 | | -0.247132 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027139 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.023826 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.021603 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.022736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8895 %
Double Excitation Contribution (+/-): 0.6841 % / 1.4264 %
||T1||/||T2|| : 6.8104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 3 | 34 | | 0.942447 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 22 22 3 1 | 78 67 | (-) 11298 | 0.047232 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | 0.041006 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.048181 |
| 8 1 1 3 | 1 13 2 1 | 9 66 | (+) 50747 | -0.035769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029055
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2954958640 8.0408514872
2 0.6367594333 17.3271055892
3 0.7493298125 20.3903014266
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.162924513135096
@@ 7 2 -108.821660943802186
@@ 7 3 -108.709090564665274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7800 %
Double Excitation Contribution : 5.2200 %
||T1||/||T2|| : 4.2611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.954891 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.057419 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.117627 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.095779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3586 %
Double Excitation Contribution : 3.6414 %
||T1||/||T2|| : 5.1441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.966163 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.046125 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.038706 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.040330 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.051213 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.045418 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.050418 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.056243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6282 %
Double Excitation Contribution : 7.3718 %
||T1||/||T2|| : 3.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 3 | 34 | | 0.929277 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.076870 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.103556 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.067638 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.104923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192487
Printed all double excitations greater than 0.054302
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539728116 6.9109517565
2 0.6205264341 16.8853832114
3 0.7439678334 20.2443945538
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.204447565473117
@@ 7 2 -108.837893942991045
@@ 7 3 -108.714452543741515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6474 %
Double Excitation Contribution (+/-): 0.4097 % / 0.9429 %
||T1||/||T2|| : 8.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.971762 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.035496 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.035359 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.046676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9069 %
Double Excitation Contribution (+/-): 0.3198 % / 0.7733 %
||T1||/||T2|| : 9.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.953060 |
| 5 3 | 3 1 | 59 | | -0.247132 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.021603 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.022736 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.023826 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8895 %
Double Excitation Contribution (+/-): 0.6841 % / 1.4264 %
||T1||/||T2|| : 6.8104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 3 | 34 | | 0.942447 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | 0.041006 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.048181 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | (+) 9506 | 0.035769 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | (-) 9506 | 0.047232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029055
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3124858846 8.5031734662
2 0.3351752980 9.1205838128
3 0.8061571713 21.9366525225
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.145934492510733
@@ 8 2 -109.123245079071950
@@ 8 3 -108.652263205792678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9257 %
Double Excitation Contribution : 2.0743 %
||T1||/||T2|| : 6.8710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.685135 |
| 7 2 | 1 1 | 25 | | 0.685135 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | 0.006347 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | -0.006608 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | -0.006347 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | 0.006608 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.005894 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.005893 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.009525 |
| 5 3 1 2 | 7 1 1 1 | 7 25 | 4087 | 0.006373 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.009525 |
| 5 3 1 2 | 22 1 1 1 | 22 25 | 4102 | -0.006374 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.009538 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008067 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008584 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.006688 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008106 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007882 |
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | 0.006094 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006811 |
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | -0.006094 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006811 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018199 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.016347 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013740 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008180 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.009000 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.014113 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020890 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014216 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008180 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010082 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008124 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006279 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007883 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.014112 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020890 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014216 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008180 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010082 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018199 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.016347 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013741 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008179 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.009000 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008122 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006279 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008583 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.006688 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008106 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.009539 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008067 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007763 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.016937 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.007460 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009064 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016937 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007460 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009064 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008679 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.006067 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.005971 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006159 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008018 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009846 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006331 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009847 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006331 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.005845 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.005845 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.008390 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.008390 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016553 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016553 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011853 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011853 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006485 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007763 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016937 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007460 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009064 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.016937 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.007460 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009064 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009846 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006331 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008677 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.006068 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.005971 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006159 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008018 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009846 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006331 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016554 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.005845 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.008390 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.005845 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.008390 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011853 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016553 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011853 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006486 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007883 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006191 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008180 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009746 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006826 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010701 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006787 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007367 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008123 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006279 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007949 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006064 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.005849 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.007669 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010734 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008180 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006005 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007235 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007883 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.007669 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010735 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008179 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007368 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008123 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006192 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008180 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006279 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007948 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006062 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006007 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010698 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006788 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007235 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009742 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006827 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.005847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.005761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5456 %
Double Excitation Contribution : 2.4544 %
||T1||/||T2|| : 6.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.686382 |
| 7 2 | 1 1 | 25 | | 0.686382 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.031406 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.032850 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.031406 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.032850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6902 %
Double Excitation Contribution : 4.3098 %
||T1||/||T2|| : 4.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.677408 |
| 7 2 | 2 1 | 26 | | 0.677495 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.043062 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.050681 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.050686 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.043056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195643
Printed all double excitations greater than 0.041520
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746950450 7.4748324099
2 0.3111305212 8.4662921524
3 0.7999734493 21.7683848871
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.183725332123501
@@ 8 2 -109.147289855893447
@@ 8 3 -108.658446927799545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4253 %
Double Excitation Contribution (+/-): 0.1390 % / 0.4357 %
||T1||/||T2|| : 13.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.686497 |
| 7 2 | 1 1 | 25 | | 0.686484 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003187 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003330 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003187 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003330 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004637 |
| 5 3 1 2 | 7 1 1 1 | 7 25 | (-) 4087 | 0.003222 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004637 |
| 5 3 1 2 | 22 1 1 1 | 22 25 | (-) 4102 | 0.003222 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003463 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003294 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004615 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003063 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004115 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003034 |
| 1 3 5 2 | 2 1 2 1 | 145 25 | (-) 4225 | 0.003046 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003415 |
| 1 3 5 2 | 17 1 2 1 | 160 25 | (-) 4240 | 0.003046 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003415 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.007579 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007581 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006354 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003943 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009159 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008936 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007360 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004834 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003033 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008697 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009156 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.006158 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008934 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006955 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007360 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004833 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.007581 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007582 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.006354 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003943 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004615 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003115 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003063 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004114 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003462 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003294 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003784 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007962 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.003654 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004386 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003622 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004150 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.003865 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004387 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003042 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005693 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.003589 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005573 |
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003682 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004196 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003186 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003113 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004132 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008127 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004011 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003114 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007612 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005719 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003141 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003784 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003622 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007962 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.003654 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004386 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004388 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003042 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004149 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.003865 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007612 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.003589 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005573 |
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003682 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004196 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003114 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003186 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005718 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.005693 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003113 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004133 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008127 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004012 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003141 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004318 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003882 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004047 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003422 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005062 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003271 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003582 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003984 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003118 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003775 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005109 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003856 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003396 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004318 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003882 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005107 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003856 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003583 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003984 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008697 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006158 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006955 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004047 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003118 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003775 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005063 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003115 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003271 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003396 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2425 %
Double Excitation Contribution (+/-): 0.1708 % / 0.5867 %
||T1||/||T2|| : 11.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.689606 |
| 7 2 | 1 1 | 25 | | 0.689626 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004791 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004791 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005984 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004889 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004554 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.003966 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005520 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009096 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006162 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.004175 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010753 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.009633 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007923 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.005437 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | 0.004239 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.004086 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.004554 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.003965 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008901 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010751 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007393 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.009632 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007512 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007923 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.005437 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005522 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009097 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.006162 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.004175 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | -0.004239 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.004086 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005984 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003563 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004890 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003906 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.003817 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003817 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.015340 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008730 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.016378 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005074 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004565 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004034 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005820 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.003689 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005667 |
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003649 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005849 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004132 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008339 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004239 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005849 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003906 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003817 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.003817 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.015340 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.016378 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005074 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004565 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004034 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003689 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.005667 |
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003649 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005849 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005849 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005822 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004132 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.008339 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004239 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004554 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003965 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004525 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003713 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006558 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004239 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003702 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004086 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003995 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003540 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005435 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003988 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003635 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004554 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003965 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005434 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003989 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003703 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004086 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008902 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007394 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004525 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007512 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003994 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006555 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003563 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004239 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003634 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003710 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.003481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7277 %
Double Excitation Contribution (+/-): 0.3047 % / 0.9676 %
||T1||/||T2|| : 8.8091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.682244 |
| 7 2 | 2 1 | 26 | | 0.682209 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | -0.006674 |
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | -0.006674 |
| 5 3 1 2 | 9 12 1 1 | 9 36 | (+) 5959 | -0.004546 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006072 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006258 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.017913 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005766 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.021658 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007077 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004597 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.021657 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007077 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.017914 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005766 |
| 7 2 3 3 | 9 3 1 1 | 109 42 | (+) 7079 | -0.004545 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018961 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006258 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009377 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006072 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006515 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | 0.006093 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009158 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.008422 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004828 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007317 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004828 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.011458 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.006068 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007643 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.008962 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.004856 |
| 6 4 1 2 | 13 5 3 1 | 45 50 | (+) 17531 | 0.005835 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005826 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.005138 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.005471 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | -0.006092 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006514 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009158 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008422 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007317 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.011457 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.006068 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.004856 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005932 |
| 7 1 1 2 | 13 13 2 1 | 29 58 | (+) 31195 | 0.005835 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.006775 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007644 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.008962 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005827 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.005139 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.005471 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016723 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007174 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.017294 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | -0.005459 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006668 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.015741 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.005094 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011468 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007482 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010701 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005657 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007470 |
| 7 1 2 1 | 3 5 1 3 | 27 59 | (+) 41639 | -0.004719 |
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005557 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006525 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011093 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.006268 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.008600 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009528 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.009064 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.011095 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.014749 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006037 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.007309 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.007875 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.011113 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007872 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.014749 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006037 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.005094 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011467 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007484 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.010703 |
| 7 2 2 2 | 11 15 1 1 | 35 96 | (+) 44311 | -0.004719 |
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005558 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005657 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007470 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011095 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.006268 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004597 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016723 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007175 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.008601 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009529 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.009064 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.011095 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.007310 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.007876 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018963 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.015742 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009378 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006526 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.011113 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007872 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.017296 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | -0.005460 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.004512
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.4584203771158997
Iter. 1: Coupled cluster CCSD energy : -109.4070632104127583
Iter. 2: Coupled cluster CCSD energy : -109.4244091130870231
Iter. 3: Coupled cluster CCSD energy : -109.4274558197452762
Iter. 4: Coupled cluster CCSD energy : -109.4287893059408674
Iter. 5: Coupled cluster CCSD energy : -109.4290081491778608
Iter. 6: Coupled cluster CCSD energy : -109.4290536662609270
Iter. 7: Coupled cluster CCSD energy : -109.4290641248953193
Iter. 8: Coupled cluster CCSD energy : -109.4290656305989557
Iter. 9: Coupled cluster CCSD energy : -109.4290655327266961
Iter. 10: Coupled cluster CCSD energy : -109.4290656509693065
Iter. 11: Coupled cluster CCSD energy : -109.4290656432889079
CCSD energy converged to within 0.10D-07 is -109.429065643289
Final 2-norm of the CC vector function: 9.11099358D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361394768
Total RSTAR energy: -109.4584203771
Total CCSD energy: -109.4290656433
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5754704929 15.6593486851
2 0.6038654499 16.4320147696
3 0.6471054830 17.6086359219
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.853595150342130
@@ 1 2 -108.825200193344088
@@ 1 3 -108.781960160302404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0016 %
Double Excitation Contribution : 8.9984 %
||T1||/||T2|| : 3.1801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.932512 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.063943 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.091343 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.063943 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.091343 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.116495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.190789
Printed all double excitations greater than 0.059995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6180 %
Double Excitation Contribution : 88.3820 %
||T1||/||T2|| : 0.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.179582 |
| 1 1 | 2 3 | 56 | | -0.132357 |
| 2 2 | 1 1 | 82 | | 0.165059 |
| 3 3 | 1 1 | 97 | | 0.165059 |
| 5 5 | 1 2 | 140 | | -0.089436 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.344274 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.344274 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.693956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9115
Printed all single excitations greater than 0.068170
Printed all double excitations greater than 0.188023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7513 %
Double Excitation Contribution : 9.2487 %
||T1||/||T2|| : 3.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.668673 |
| 3 3 | 1 1 | 97 | | 0.668673 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.133649 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.103979 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.133649 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.103979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190527
Printed all double excitations greater than 0.060823
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5428962835 14.7729593573
2 0.6375148778 17.3476622786
3 0.6682931185 18.1851808116
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.886169359757858
@@ 1 2 -108.791550765517400
@@ 1 3 -108.760772524815948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4000 %
Double Excitation Contribution (+/-): 0.3666 % / 1.2334 %
||T1||/||T2|| : 7.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.960552 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.045031 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.045031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6649 %
Double Excitation Contribution (+/-): 0.5850 % / 0.7502 %
||T1||/||T2|| : 8.5964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.673778 |
| 3 3 | 1 1 | 97 | | 0.673778 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026814 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.045839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2891 %
Double Excitation Contribution (+/-): 0.2823 % / 1.4286 %
||T1||/||T2|| : 7.5795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.884978 |
| 5 5 | 1 2 | 140 | | 0.397575 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.037790 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.037790 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.028577 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.028577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026160
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4728121431 12.8658728862
2 0.5880985369 16.0029752412
3 0.6386425687 17.3783483100
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.956253500145877
@@ 2 2 -108.840967106376254
@@ 2 3 -108.790423074577703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5595 %
Double Excitation Contribution : 19.4405 %
||T1||/||T2|| : 2.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.876917 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.307111 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.150272 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.152304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.179510
Printed all double excitations greater than 0.088183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8571 %
Double Excitation Contribution : 4.1429 %
||T1||/||T2|| : 4.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.968391 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064378 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044859 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.042344 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5846 %
Double Excitation Contribution : 7.4154 %
||T1||/||T2|| : 3.5335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.947299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.060615 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.096883 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.058130 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.082560 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.085236 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.055721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192442
Printed all double excitations greater than 0.054462
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3951867963 10.7535797491
2 0.5691907058 15.4884669845
3 0.6176278105 16.8065076500
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.033878846980315
@@ 2 2 -108.859874937479518
@@ 2 3 -108.811437832800209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5841 %
Double Excitation Contribution (+/-): 0.2299 % / 2.1859 %
||T1||/||T2|| : 6.3555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.961285 |
| 6 5 | 2 2 | 98 | | 0.198990 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043876 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.083386 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.046199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8884 %
Double Excitation Contribution (+/-): 0.2490 % / 0.8626 %
||T1||/||T2|| : 9.4320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.961862 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022440 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6198 %
Double Excitation Contribution (+/-): 2.8353 % / 18.5449 %
||T1||/||T2|| : 1.9176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.870406 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.282529 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.150614 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.262485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.177336
Printed all double excitations greater than 0.092478
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4728121431 12.8658728862
2 0.5880985369 16.0029752412
3 0.6386425687 17.3783483100
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.956253500145863
@@ 3 2 -108.840967106376240
@@ 3 3 -108.790423074577603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5595 %
Double Excitation Contribution : 19.4405 %
||T1||/||T2|| : 2.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.876917 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.150272 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.307111 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.152304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.179510
Printed all double excitations greater than 0.088183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8571 %
Double Excitation Contribution : 4.1429 %
||T1||/||T2|| : 4.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.968391 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044859 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064378 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042462 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.042344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5846 %
Double Excitation Contribution : 7.4154 %
||T1||/||T2|| : 3.5335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.947299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.060615 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.058130 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.096883 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.085236 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.082560 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.055721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192442
Printed all double excitations greater than 0.054462
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3951867963 10.7535797491
2 0.5691907058 15.4884669845
3 0.6176278105 16.8065076500
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.033878846980315
@@ 3 2 -108.859874937479503
@@ 3 3 -108.811437832800166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5841 %
Double Excitation Contribution (+/-): 0.2299 % / 2.1859 %
||T1||/||T2|| : 6.3555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.961285 |
| 7 5 | 2 2 | 98 | | 0.198990 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.083386 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.043876 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.046199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8884 %
Double Excitation Contribution (+/-): 0.2490 % / 0.8626 %
||T1||/||T2|| : 9.4320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.961862 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022440 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6198 %
Double Excitation Contribution (+/-): 2.8353 % / 18.5449 %
||T1||/||T2|| : 1.9176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.870406 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.282529 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.150614 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.262485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.177336
Printed all double excitations greater than 0.092478
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6471055684 17.6086382455
2 0.6576468380 17.8954807832
3 0.7346408929 19.9905955928
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.781960074911169
@@ 4 2 -108.771418805291546
@@ 4 3 -108.694424750396422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1588 %
Double Excitation Contribution : 12.8412 %
||T1||/||T2|| : 2.6053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.655304 |
| 3 2 | 1 1 | 25 | | 0.655304 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.150951 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.111026 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.150951 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.111026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.186718
Printed all double excitations greater than 0.071669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0074 %
Double Excitation Contribution : 7.9926 %
||T1||/||T2|| : 3.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.674103 |
| 3 2 | 1 1 | 25 | | -0.674103 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.091125 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.091125 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.091125 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.091125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6616 %
Double Excitation Contribution : 98.3384 %
||T1||/||T2|| : 0.1300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.039268 |
| 3 2 | 1 1 | 25 | | -0.039268 |
| 4 1 | 1 3 | 17 | | 0.109695 |
| 8 5 | 1 2 | 63 | | -0.026004 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.296416 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.893943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.025780
Printed all double excitations greater than 0.198331
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6040986564 16.4383606404
2 0.6479814496 17.6324721856
3 0.6494776723 17.6731864771
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.824966986876674
@@ 4 2 -108.781084193702412
@@ 4 3 -108.779587970974859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9531 %
Double Excitation Contribution (+/-): 0.1095 % / 90.9374 %
||T1||/||T2|| : 0.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.208099 |
| 3 2 | 1 1 | 25 | | -0.208099 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467721 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.431857 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.467721 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.431857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.059844
Printed all double excitations greater than 0.190837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7851 %
Double Excitation Contribution (+/-): 0.2711 % / 14.9438 %
||T1||/||T2|| : 2.3606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.646156 |
| 3 2 | 1 1 | 25 | | -0.646156 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.220979 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.115555 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.220979 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.115555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.184158
Printed all double excitations greater than 0.078013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5449 %
Double Excitation Contribution (+/-): 0.2205 % / 2.2346 %
||T1||/||T2|| : 6.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.693738 |
| 3 2 | 1 1 | 25 | | 0.693738 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.076649 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.076649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031337
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3108717523 8.4592506912
2 0.5068836108 13.7930046820
3 0.5891757128 16.0322866885
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.118193891013590
@@ 5 2 -108.922182032534266
@@ 5 3 -108.839889930478918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2163 %
Double Excitation Contribution : 3.7837 %
||T1||/||T2|| : 5.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.680664 |
| 7 3 | 1 1 | 101 | | 0.680664 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.039757 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.039757 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.052755 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.044515 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.052755 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3559 %
Double Excitation Contribution : 3.6441 %
||T1||/||T2|| : 5.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.207293 |
| 5 1 | 3 3 | 59 | | 0.253099 |
| 6 2 | 1 1 | 85 | | 0.629681 |
| 7 3 | 1 1 | 101 | | 0.629681 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.046569 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.046569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.196322
Printed all double excitations greater than 0.038179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1947 %
Double Excitation Contribution : 5.8053 %
||T1||/||T2|| : 4.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.949062 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065030 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.049197 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.083669 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.083669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194108
Printed all double excitations greater than 0.048189
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2022321837 5.5030176508
2 0.2503979696 6.8136753562
3 0.5663912106 15.4122888458
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.226833459568766
@@ 5 2 -109.178667673688679
@@ 5 3 -108.862674432651403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4084 %
Double Excitation Contribution (+/-): 0.1635 % / 0.4281 %
||T1||/||T2|| : 12.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.681533 |
| 7 3 | 1 1 | 101 | | 0.681533 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003443 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003560 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004379 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003437 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004379 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003437 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003443 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003560 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004573 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006013 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.003941 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003218 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004053 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003230 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003131 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008701 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004617 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003230 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003218 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004053 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003131 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004617 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003717 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004441 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006013 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009677 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005433 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003941 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005149 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008701 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004573 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006456 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005289 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003188 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003092 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003139 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003092 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003139 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004212 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009403 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003359 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004044 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004964 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009403 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004044 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004964 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006529 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003986 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004639 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003435 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004048 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003298 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004423 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003540 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003887 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006529 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003500 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003986 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008389 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003508 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003244 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005063 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003425 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003207 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.010238 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003477 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009796 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006745 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006407 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003765 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003247 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009796 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006745 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003973 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004212 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009403 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004044 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004964 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009403 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003359 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004044 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004964 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004639 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003435 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004048 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003298 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004423 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006529 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003986 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003540 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003887 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006529 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003500 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003986 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009796 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006745 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003244 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005063 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003425 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006407 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003765 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003247 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008389 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003508 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003207 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010238 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003477 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009796 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006745 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003973 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003230 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003230 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004441 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009677 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005433 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005149 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006456 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005289 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003717 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.003077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3469 %
Double Excitation Contribution (+/-): 0.1002 % / 0.5529 %
||T1||/||T2|| : 12.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.685613 |
| 7 3 | 1 1 | 101 | | -0.685613 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003522 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003575 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004459 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003446 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004459 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003446 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003522 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003575 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004220 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007995 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013133 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007909 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006977 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003906 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009095 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003269 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006936 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003850 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004912 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004031 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003511 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003823 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008447 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004470 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003906 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003850 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004470 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004912 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003511 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003823 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003548 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007995 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003645 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013133 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003678 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007909 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006977 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.008447 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004220 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009095 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003269 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006936 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004031 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004325 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009620 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003420 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004322 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005003 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003992 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004455 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003592 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004157 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003424 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004346 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003954 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003850 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006345 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003528 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003928 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008776 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003561 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003255 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005028 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003322 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003288 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003369 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005043 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.010620 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003507 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009677 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006682 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003325 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003956 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004325 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003992 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009620 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003420 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004322 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005003 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004455 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003592 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004157 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003424 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004346 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003954 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003850 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006345 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003528 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003928 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003325 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003255 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003288 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005028 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003322 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005043 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008776 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003561 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003369 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010620 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003507 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009677 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006682 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003956 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004459 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005123 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003609 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005398 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005660 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004090 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005761 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004165 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004459 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005123 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003609 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003548 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005398 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003645 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003678 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005660 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004090 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005761 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.003233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2710 %
Double Excitation Contribution (+/-): 0.3348 % / 1.3942 %
||T1||/||T2|| : 7.5391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.952048 |
| 5 1 | 3 3 | 59 | | -0.198649 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.042040 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.042040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026298
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2924776656 7.9587221311
2 0.6218957404 16.9226439300
3 0.7575506402 20.6140015283
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.136587977703968
@@ 6 2 -108.807169902908797
@@ 6 3 -108.671515003113328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2225 %
Double Excitation Contribution : 5.7775 %
||T1||/||T2|| : 4.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.951035 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.051494 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.084334 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.136028 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194137
Printed all double excitations greater than 0.048073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3158 %
Double Excitation Contribution : 4.6842 %
||T1||/||T2|| : 4.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.957060 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.055214 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.045522 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.057373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1543 %
Double Excitation Contribution : 7.8457 %
||T1||/||T2|| : 3.4272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.266495 |
| 6 1 | 2 3 | 34 | | 0.892838 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.069652 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.119462 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.085719 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.067985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056020
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2464519369 6.7062983438
2 0.6050538210 16.4643519922
3 0.7436825165 20.2366306859
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.182613706407508
@@ 6 2 -108.824011822242142
@@ 6 3 -108.685383126819787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7071 %
Double Excitation Contribution (+/-): 0.2409 % / 1.0520 %
||T1||/||T2|| : 8.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.969967 |
| 6 1 | 2 3 | 34 | | 0.199732 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048989 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030928 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.2385 % / 1.0330 %
||T1||/||T2|| : 8.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.946304 |
| 5 2 | 3 1 | 51 | | -0.271969 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.023997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4218 %
Double Excitation Contribution (+/-): 0.2861 % / 2.2920 %
||T1||/||T2|| : 6.1471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.445102 |
| 6 1 | 2 3 | 34 | | 0.832240 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.043254 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.052060 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | -0.064626 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | -0.036248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032113
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2924776656 7.9587221311
2 0.6218957404 16.9226439300
3 0.7575506402 20.6140015283
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.136587977703968
@@ 7 2 -108.807169902908782
@@ 7 3 -108.671515003113512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2225 %
Double Excitation Contribution : 5.7775 %
||T1||/||T2|| : 4.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.951035 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.051494 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.136028 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.084334 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194137
Printed all double excitations greater than 0.048073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3158 %
Double Excitation Contribution : 4.6842 %
||T1||/||T2|| : 4.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.957060 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.055214 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.057373 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.045522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1543 %
Double Excitation Contribution : 7.8457 %
||T1||/||T2|| : 3.4272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.266495 |
| 7 1 | 2 3 | 34 | | 0.892838 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.119462 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.069652 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.085719 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.067985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056020
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2464519369 6.7062983438
2 0.6050538210 16.4643519922
3 0.7436825165 20.2366306859
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.182613706407494
@@ 7 2 -108.824011822242142
@@ 7 3 -108.685383126819914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7071 %
Double Excitation Contribution (+/-): 0.2409 % / 1.0520 %
||T1||/||T2|| : 8.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.969967 |
| 7 1 | 2 3 | 34 | | 0.199732 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030928 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026458 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.2385 % / 1.0330 %
||T1||/||T2|| : 8.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.946304 |
| 5 3 | 3 1 | 59 | | -0.271969 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.023997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4218 %
Double Excitation Contribution (+/-): 0.2861 % / 2.2920 %
||T1||/||T2|| : 6.1471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.445102 |
| 7 1 | 2 3 | 34 | | 0.832240 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.052060 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.043254 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | -0.036248 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | -0.064626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032113
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2922217301 7.9517577733
2 0.3108719702 8.4592566201
3 0.7866770934 21.4065726364
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.136843913150344
@@ 8 2 -109.118193673129838
@@ 8 3 -108.642388549934978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3164 %
Double Excitation Contribution : 2.6836 %
||T1||/||T2|| : 6.0219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.682356 |
| 7 2 | 1 1 | 25 | | 0.682356 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | -0.006649 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | 0.006649 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008670 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008670 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011690 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008198 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009149 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008121 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010278 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006601 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006601 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007496 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021718 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014549 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013417 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011016 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008163 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.014644 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021072 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014324 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011016 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009915 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011674 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008404 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010278 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007496 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.014644 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021072 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014324 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011016 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009915 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021718 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014549 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013417 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011016 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008163 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011674 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008404 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009149 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008121 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011690 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008198 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008606 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019000 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008479 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009791 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019000 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008479 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009791 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008348 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007311 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008528 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007057 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008471 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.012978 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007931 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012978 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007931 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006691 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006691 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010168 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010168 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019955 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019955 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013581 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013581 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008483 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008606 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019000 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008479 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009791 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019000 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008479 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009791 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.012978 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007931 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008348 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007311 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008528 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007057 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008471 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012978 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007931 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019955 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006691 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010168 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006691 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010168 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013581 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019955 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013581 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008483 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010278 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007697 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011860 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011016 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007405 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011368 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008749 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013909 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007496 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008826 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007880 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011674 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008404 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008941 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007255 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018383 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.007125 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011016 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009156 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007752 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010278 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018383 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.007125 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011016 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009156 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007496 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007880 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011674 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007697 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011860 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011016 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007405 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008404 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008941 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013909 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008826 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007752 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011368 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008749 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.006553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2163 %
Double Excitation Contribution : 3.7837 %
||T1||/||T2|| : 5.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.680662 |
| 7 2 | 1 1 | 25 | | 0.680662 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052750 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.044519 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052750 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.044519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3501 %
Double Excitation Contribution : 7.6499 %
||T1||/||T2|| : 3.4745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.663583 |
| 7 2 | 2 1 | 26 | | 0.663656 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.057036 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.069745 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.069750 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.057031 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.077870 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.063782 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.063776 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.077864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192198
Printed all double excitations greater than 0.055317
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2503975039 6.8136626841
2 0.2851529639 7.7594068592
3 0.7817231908 21.2717700896
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.178668139380903
@@ 8 2 -109.143912679393026
@@ 8 3 -108.647342452529628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3469 %
Double Excitation Contribution (+/-): 0.1002 % / 0.5529 %
||T1||/||T2|| : 12.3331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.685610 |
| 7 2 | 1 1 | 25 | | 0.685610 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003522 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003576 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003522 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003576 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004459 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004459 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005404 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004127 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003446 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003446 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006183 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006646 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005000 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003247 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010260 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008184 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007130 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004384 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.003549 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010260 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003644 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008184 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.003677 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007130 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004384 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006183 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006646 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005000 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003247 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005404 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004127 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004325 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009621 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004322 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005003 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003992 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003420 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004454 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003592 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004158 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003424 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004346 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006344 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003928 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003958 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003847 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003528 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008775 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003561 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.003255 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005028 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003288 |
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003322 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005044 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003325 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003367 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.010620 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003507 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004090 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009677 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006682 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003956 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004325 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003992 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003420 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009621 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004322 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005003 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006344 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003928 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004454 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003592 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004158 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003424 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004346 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003958 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003847 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003528 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009677 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.003255 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003288 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005028 |
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003322 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005044 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003325 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006682 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008775 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003561 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003367 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.010620 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003507 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004090 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003956 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004459 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005124 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005072 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005660 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003331 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003234 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006455 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003610 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004133 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003905 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005762 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004165 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004472 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003508 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003585 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006365 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003850 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004459 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005124 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003585 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006365 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003610 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003905 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005762 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.003549 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003644 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005072 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.003677 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005660 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003331 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004165 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004472 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006455 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004133 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003850 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003234 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.003233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9659 %
Double Excitation Contribution (+/-): 0.1221 % / 0.9121 %
||T1||/||T2|| : 9.7826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.687730 |
| 7 2 | 1 1 | 25 | | 0.687730 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.026450 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.022390 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.026450 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.022390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9903 %
Double Excitation Contribution (+/-): 0.2269 % / 1.7829 %
||T1||/||T2|| : 6.9827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.677595 |
| 7 2 | 2 1 | 26 | | 0.677577 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.032243 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.032242 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.028573 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.028573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028353
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.4290656432889079
Iter. 1: Coupled cluster CC3 energy : -109.4606946189741876
Iter. 2: Coupled cluster CC3 energy : -109.4563580162321728
Iter. 3: Coupled cluster CC3 energy : -109.4573993326006445
Iter. 4: Coupled cluster CC3 energy : -109.4575257064530831
Iter. 5: Coupled cluster CC3 energy : -109.4575588382385973
Iter. 6: Coupled cluster CC3 energy : -109.4575761953854993
Iter. 7: Coupled cluster CC3 energy : -109.4575825442917107
Iter. 8: Coupled cluster CC3 energy : -109.4575831818470419
Iter. 9: Coupled cluster CC3 energy : -109.4575834459541568
Iter. 10: Coupled cluster CC3 energy : -109.4575834860389421
Iter. 11: Coupled cluster CC3 energy : -109.4575835460671698
Iter. 12: Coupled cluster CC3 energy : -109.4575835487771513
CC3 energy converged to within 0.10D-07 is -109.457583548777
Final 2-norm of the CC vector function: 1.26870375D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361394768
Total RSTAR energy: -109.4290656433
Total CC3 energy: -109.4575835488
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.647105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5062863781 13.7767531534
2 0.5675834183 15.4447304662
3 0.6051905649 16.4680729821
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.951297170726036
@@ 1 2 -108.890000130491970
@@ 1 3 -108.852392983862586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6184 %
Double Excitation Contribution : 96.3816 %
||T1||/||T2|| : 0.1938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.109363 |
| 2 2 | 1 1 | 82 | | 0.098282 |
| 3 3 | 1 1 | 97 | | 0.098282 |
| 5 5 | 1 2 | 140 | | -0.039461 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.349002 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.349002 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.736235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9047
Printed all single excitations greater than 0.038044
Printed all double excitations greater than 0.196348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8431 %
Double Excitation Contribution : 10.1569 %
||T1||/||T2|| : 2.9741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.931541 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.106757 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.106757 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.064604 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.064604 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.083768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.189571
Printed all double excitations greater than 0.063740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7581 %
Double Excitation Contribution : 94.2419 %
||T1||/||T2|| : 0.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.082144 |
| 2 2 | 1 1 | 82 | | 0.154891 |
| 3 3 | 1 1 | 97 | | -0.154891 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.584013 |
| 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | -0.217661 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.584013 |
| 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | 0.217661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9119
Printed all single excitations greater than 0.047992
Printed all double excitations greater than 0.194156
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= 0.605191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507487 13.809435
2 0.567765 15.449671
3 0.606948 16.515904
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= 0.606948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507441 13.808165
2 0.567761 15.449573
3 0.606882 16.514096
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.850701678495369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6672 %
Double Excitation Contribution : 96.3328 %
||T1||/||T2|| : 0.1951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.110314 |
| 2 2 | 1 1 | 82 | | 0.098851 |
| 3 3 | 1 1 | 97 | | 0.098851 |
| 5 5 | 1 2 | 140 | | -0.039716 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.348943 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.348943 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.735860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.038300
Printed all double excitations greater than 0.196299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9238 %
Double Excitation Contribution : 10.0762 %
||T1||/||T2|| : 2.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.932021 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.106444 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.106444 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.084206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.189656
Printed all double excitations greater than 0.063486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6109 %
Double Excitation Contribution : 93.3891 %
||T1||/||T2|| : 0.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.082512 |
| 2 2 | 1 1 | 82 | | 0.167710 |
| 3 3 | 1 1 | 97 | | -0.167710 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.580374 |
| 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | -0.216749 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.580374 |
| 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | 0.216749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9114
Printed all single excitations greater than 0.051423
Printed all double excitations greater than 0.193276
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= 0.567761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508532 13.837857
2 0.567924 15.453998
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= 0.567924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508528 13.837742
2 0.567924 15.453989
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.889659868628442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7131 %
Double Excitation Contribution : 96.2869 %
||T1||/||T2|| : 0.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.111255 |
| 2 2 | 1 1 | 82 | | 0.099359 |
| 3 3 | 1 1 | 97 | | 0.099359 |
| 5 5 | 1 2 | 140 | | -0.039959 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.348903 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.348903 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.735512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9045
Printed all single excitations greater than 0.038539
Printed all double excitations greater than 0.196252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9888 %
Double Excitation Contribution : 10.0112 %
||T1||/||T2|| : 2.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.932406 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.106165 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.106165 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.084714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.189725
Printed all double excitations greater than 0.063281
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510134 13.881456
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510094 13.880365
Converged root to diff. 0.000040 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.947489521915742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7818 %
Double Excitation Contribution : 96.2182 %
||T1||/||T2|| : 0.1983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.112479 |
| 2 2 | 1 1 | 82 | | 0.100180 |
| 3 3 | 1 1 | 97 | | 0.100180 |
| 5 5 | 1 2 | 140 | | -0.040376 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.348860 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.348860 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.734984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.038894
Printed all double excitations greater than 0.196182
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.668293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5347591466 14.5515365982
2 0.6223849394 16.9359557131
3 0.6596430971 17.9498017578
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.922824402165958
@@ 1 2 -108.835198609355373
@@ 1 3 -108.797940451633821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8950 %
Double Excitation Contribution (+/-): 0.4752 % / 1.6298 %
||T1||/||T2|| : 6.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.957729 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.052058 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.052058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7932 %
Double Excitation Contribution (+/-): 2.1989 % / 1.0078 %
||T1||/||T2|| : 5.4940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.674103 |
| 3 3 | 1 1 | 97 | | 0.674103 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.124509 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.036306 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.036306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3842 %
Double Excitation Contribution (+/-): 0.5363 % / 2.0795 %
||T1||/||T2|| : 6.1016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.874477 |
| 5 5 | 1 2 | 140 | | 0.421558 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.041921 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.042245 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.042245 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.045638 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.045638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032347
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= 0.659643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534789 14.552348
2 0.622436 16.937359
3 0.659680 17.950798
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.797903823553142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8966 %
Double Excitation Contribution (+/-): 0.4748 % / 1.6286 %
||T1||/||T2|| : 6.8222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.957750 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.052035 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.052035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7936 %
Double Excitation Contribution (+/-): 2.1986 % / 1.0078 %
||T1||/||T2|| : 5.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.674076 |
| 3 3 | 1 1 | 97 | | 0.674076 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.124495 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.036304 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.036304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3861 %
Double Excitation Contribution (+/-): 0.5358 % / 2.0781 %
||T1||/||T2|| : 6.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.874487 |
| 5 5 | 1 2 | 140 | | 0.421550 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.041909 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.042230 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.042230 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.045616 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.045616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197369
Printed all double excitations greater than 0.032335
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= 0.622436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534925 14.556061
2 0.622803 16.947322
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= 0.622803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534925 14.556060
2 0.622801 16.947267
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.834782915599646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9050 %
Double Excitation Contribution (+/-): 0.4728 % / 1.6221 %
||T1||/||T2|| : 6.8362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.957843 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051903 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8712 %
Double Excitation Contribution (+/-): 2.1281 % / 1.0008 %
||T1||/||T2|| : 5.5643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.674280 |
| 3 3 | 1 1 | 97 | | 0.674280 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.121981 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.035889 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.035889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035377
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535234 14.564465
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535234 14.564464
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.922349333432649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9243 %
Double Excitation Contribution (+/-): 0.4688 % / 1.6069 %
||T1||/||T2|| : 6.8685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.958047 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051607 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028815
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.638643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4491095486 12.2208924789
2 0.5711302977 15.5412459654
3 0.5995109364 16.3135224298
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.008474000191967
@@ 2 2 -108.886453251049858
@@ 2 3 -108.858072612329096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3259 %
Double Excitation Contribution : 38.6741 %
||T1||/||T2|| : 1.2592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.762645 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.450858 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.205369 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.266064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.156622
Printed all double excitations greater than 0.124377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4402 %
Double Excitation Contribution : 5.5598 %
||T1||/||T2|| : 4.1214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.961028 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077770 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056963 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052601 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.049132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194361
Printed all double excitations greater than 0.047159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4736 %
Double Excitation Contribution : 66.5264 %
||T1||/||T2|| : 0.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.238297 |
| 6 5 | 1 2 | 97 | | 0.508231 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.359517 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.266351 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.609200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.115713
Printed all double excitations greater than 0.163127
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= 0.599511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449617 12.234713
2 0.571546 15.552563
3 0.600769 16.347747
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= 0.600769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449600 12.234237
2 0.571534 15.552243
3 0.600738 16.346903
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.856845885466967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6963 %
Double Excitation Contribution : 38.3037 %
||T1||/||T2|| : 1.2691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.764997 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.448518 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.204438 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.264204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.157094
Printed all double excitations greater than 0.123780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4646 %
Double Excitation Contribution : 5.5354 %
||T1||/||T2|| : 4.1311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.961158 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077583 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056793 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052376 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.048673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194386
Printed all double excitations greater than 0.047055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6279 %
Double Excitation Contribution : 66.3721 %
||T1||/||T2|| : 0.7118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.248669 |
| 6 5 | 1 2 | 97 | | 0.504880 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.363149 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.262707 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.607158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.115979
Printed all double excitations greater than 0.162938
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= 0.571534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449968 12.244249
2 0.571833 15.560379
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= 0.571833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449964 12.244146
2 0.571831 15.560305
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.885752851858271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9693 %
Double Excitation Contribution : 38.0307 %
||T1||/||T2|| : 1.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.766726 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.446788 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.203777 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.262780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.157441
Printed all double excitations greater than 0.123338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4772 %
Double Excitation Contribution : 5.5228 %
||T1||/||T2|| : 4.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.961223 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077438 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056660 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052234 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.048573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.047001
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451401 12.283252
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451385 12.282815
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.006198389828270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.0262 %
Double Excitation Contribution : 36.9738 %
||T1||/||T2|| : 1.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.773389 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.440026 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.201166 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.257300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.158778
Printed all double excitations greater than 0.121612
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.617628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3898721704 10.6089614221
2 0.5154751261 14.0267917075
3 0.5540219115 15.0757030958
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.067711378356321
@@ 2 2 -108.942108422657938
@@ 2 3 -108.903561637230496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6420 %
Double Excitation Contribution (+/-): 0.2747 % / 4.0834 %
||T1||/||T2|| : 4.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.951624 |
| 6 5 | 2 2 | 98 | | 0.197680 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048508 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.128129 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.086028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0317 %
Double Excitation Contribution (+/-): 18.9444 % / 73.0239 %
||T1||/||T2|| : 0.2955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.091494 |
| 2 1 | 1 3 | 31 | | 0.238526 |
| 6 5 | 1 2 | 97 | | 0.073399 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.563813 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.410956 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.558267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.056681
Printed all double excitations greater than 0.191800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9567 %
Double Excitation Contribution (+/-): 0.4678 % / 1.5755 %
||T1||/||T2|| : 6.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.962823 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.036557 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.050741 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.038660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028589
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= 0.554022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390148 10.616479
2 0.517829 14.090831
3 0.554670 15.093352
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= 0.554670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390150 10.616509
2 0.517807 14.090240
3 0.554666 15.093224
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.902917742509302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7139 %
Double Excitation Contribution (+/-): 0.2740 % / 4.0122 %
||T1||/||T2|| : 4.7256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.952007 |
| 6 5 | 2 2 | 98 | | 0.197633 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048352 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.126708 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.084728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3489 %
Double Excitation Contribution (+/-): 18.6588 % / 72.9923 %
||T1||/||T2|| : 0.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.096194 |
| 2 1 | 1 3 | 31 | | 0.243393 |
| 6 5 | 1 2 | 97 | | 0.072555 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.562782 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.407715 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.559549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.057789
Printed all double excitations greater than 0.191469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0800 %
Double Excitation Contribution (+/-): 0.4306 % / 1.4895 %
||T1||/||T2|| : 7.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.963102 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.028446 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.031815 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.046144 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.037446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027713
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= 0.517807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390302 10.620657
2 0.519119 14.125946
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= 0.519119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390304 10.620713
2 0.519076 14.124789
Converged root to diff. 0.000043 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.938507103492356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7520 %
Double Excitation Contribution (+/-): 0.2734 % / 3.9746 %
||T1||/||T2|| : 4.7477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.952210 |
| 6 5 | 2 2 | 98 | | 0.197603 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048266 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.125950 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.084044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5304 %
Double Excitation Contribution (+/-): 18.4950 % / 72.9746 %
||T1||/||T2|| : 0.3054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.098546 |
| 2 1 | 1 3 | 31 | | 0.246207 |
| 6 5 | 1 2 | 97 | | 0.072135 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.562184 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.405847 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.560256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.058414
Printed all double excitations greater than 0.191279
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390815 10.634628
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390816 10.634648
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.066767418450695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8751 %
Double Excitation Contribution (+/-): 0.2724 % / 3.8525 %
||T1||/||T2|| : 4.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.952869 |
| 6 5 | 2 2 | 98 | | 0.197519 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047939 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.123456 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.081803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040620
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.638643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4491095486 12.2208924789
2 0.5711302977 15.5412459654
3 0.5995109364 16.3135224298
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.008474000191967
@@ 3 2 -108.886453251049872
@@ 3 3 -108.858072612329096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3259 %
Double Excitation Contribution : 38.6741 %
||T1||/||T2|| : 1.2592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.762645 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.205369 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.450858 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.266064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.156622
Printed all double excitations greater than 0.124377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4402 %
Double Excitation Contribution : 5.5598 %
||T1||/||T2|| : 4.1214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.961028 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056963 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077770 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052601 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.049132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194361
Printed all double excitations greater than 0.047159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4736 %
Double Excitation Contribution : 66.5264 %
||T1||/||T2|| : 0.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.238297 |
| 7 5 | 1 2 | 97 | | 0.508231 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.359517 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.609200 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.266351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.115713
Printed all double excitations greater than 0.163127
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= 0.599511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449617 12.234713
2 0.571546 15.552563
3 0.600769 16.347747
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= 0.600769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449600 12.234237
2 0.571534 15.552243
3 0.600738 16.346903
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.856845885466967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6963 %
Double Excitation Contribution : 38.3037 %
||T1||/||T2|| : 1.2691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.764997 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.204438 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.448518 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.264204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.157094
Printed all double excitations greater than 0.123780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4646 %
Double Excitation Contribution : 5.5354 %
||T1||/||T2|| : 4.1311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.961158 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056793 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077583 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052376 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.048673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194386
Printed all double excitations greater than 0.047055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6279 %
Double Excitation Contribution : 66.3721 %
||T1||/||T2|| : 0.7118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.248669 |
| 7 5 | 1 2 | 97 | | 0.504880 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.363149 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.607158 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.262707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.115979
Printed all double excitations greater than 0.162938
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= 0.571534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449968 12.244249
2 0.571833 15.560379
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= 0.571833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449964 12.244146
2 0.571831 15.560305
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.885752851858285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9693 %
Double Excitation Contribution : 38.0307 %
||T1||/||T2|| : 1.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.766726 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.203777 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.446788 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.262780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.157441
Printed all double excitations greater than 0.123338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4772 %
Double Excitation Contribution : 5.5228 %
||T1||/||T2|| : 4.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.961223 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056660 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077438 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052234 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.048573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.047001
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451401 12.283252
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451385 12.282815
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.006198389828285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.0262 %
Double Excitation Contribution : 36.9738 %
||T1||/||T2|| : 1.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.773389 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.201166 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.440026 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.257300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.158778
Printed all double excitations greater than 0.121612
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.617628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3898721704 10.6089614221
2 0.5154751261 14.0267917075
3 0.5540219115 15.0757030958
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.067711378356336
@@ 3 2 -108.942108422657952
@@ 3 3 -108.903561637230496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6420 %
Double Excitation Contribution (+/-): 0.2747 % / 4.0834 %
||T1||/||T2|| : 4.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.951624 |
| 7 5 | 2 2 | 98 | | 0.197680 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.128129 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048508 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.086028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0317 %
Double Excitation Contribution (+/-): 18.9444 % / 73.0239 %
||T1||/||T2|| : 0.2955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.091494 |
| 3 1 | 1 3 | 31 | | 0.238526 |
| 7 5 | 1 2 | 97 | | 0.073399 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.563813 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.410956 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.558267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.056681
Printed all double excitations greater than 0.191800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9567 %
Double Excitation Contribution (+/-): 0.4678 % / 1.5755 %
||T1||/||T2|| : 6.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.962823 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.050741 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.036557 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.038660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028589
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= 0.554022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390148 10.616479
2 0.517829 14.090831
3 0.554670 15.093352
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= 0.554670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390150 10.616509
2 0.517807 14.090240
3 0.554666 15.093224
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.902917742509302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7139 %
Double Excitation Contribution (+/-): 0.2740 % / 4.0122 %
||T1||/||T2|| : 4.7256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.952007 |
| 7 5 | 2 2 | 98 | | 0.197633 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.126708 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048352 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.084728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3489 %
Double Excitation Contribution (+/-): 18.6588 % / 72.9923 %
||T1||/||T2|| : 0.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.096194 |
| 3 1 | 1 3 | 31 | | 0.243393 |
| 7 5 | 1 2 | 97 | | 0.072555 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.562782 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.407715 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.559549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.057789
Printed all double excitations greater than 0.191469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0800 %
Double Excitation Contribution (+/-): 0.4306 % / 1.4895 %
||T1||/||T2|| : 7.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.963102 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.028446 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.046144 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.031815 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.037446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027713
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= 0.517807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390302 10.620657
2 0.519119 14.125946
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= 0.519119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390304 10.620713
2 0.519076 14.124789
Converged root to diff. 0.000043 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.938507103492356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7520 %
Double Excitation Contribution (+/-): 0.2734 % / 3.9746 %
||T1||/||T2|| : 4.7477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.952210 |
| 7 5 | 2 2 | 98 | | 0.197603 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.125950 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048266 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.084044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5304 %
Double Excitation Contribution (+/-): 18.4950 % / 72.9746 %
||T1||/||T2|| : 0.3054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.098546 |
| 3 1 | 1 3 | 31 | | 0.246207 |
| 7 5 | 1 2 | 97 | | 0.072135 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.562184 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.405847 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.560256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.058414
Printed all double excitations greater than 0.191279
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390815 10.634628
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390816 10.634648
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.066767418450695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8751 %
Double Excitation Contribution (+/-): 0.2724 % / 3.8525 %
||T1||/||T2|| : 4.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.952869 |
| 7 5 | 2 2 | 98 | | 0.197519 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.123456 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047939 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.081803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040620
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.734641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6012778041 16.3616013449
2 0.6227087774 16.9447677933
3 0.6335039990 17.2385207165
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.856305744655273
@@ 4 2 -108.834874771357235
@@ 4 3 -108.824079549734478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4029 %
Double Excitation Contribution : 97.5971 %
||T1||/||T2|| : 0.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.097498 |
| 3 2 | 1 1 | 25 | | 0.097498 |
| 4 1 | 1 3 | 17 | | 0.060281 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.200039 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.876254 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.209761 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.209771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.031003
Printed all double excitations greater than 0.197582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9753 %
Double Excitation Contribution : 38.0247 %
||T1||/||T2|| : 1.2767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.551279 |
| 3 2 | 1 1 | 25 | | 0.551279 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.180815 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.340808 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.340814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.157449
Printed all double excitations greater than 0.123328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2612 %
Double Excitation Contribution : 26.7388 %
||T1||/||T2|| : 1.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.600405 |
| 3 2 | 1 1 | 25 | | -0.600405 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.221104 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.221105 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.221104 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.221105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.171186
Printed all double excitations greater than 0.103419
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= 0.633504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605769 16.483807
2 0.624135 16.983573
3 0.634838 17.274814
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= 0.634838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605712 16.482270
2 0.624117 16.983097
3 0.634822 17.274377
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.822761850177116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3362 %
Double Excitation Contribution : 96.6638 %
||T1||/||T2|| : 0.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.118274 |
| 3 2 | 1 1 | 25 | | 0.118274 |
| 4 1 | 1 3 | 17 | | 0.061382 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.202435 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.869762 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.210408 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.210431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.036531
Printed all double excitations greater than 0.196635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.2660 %
Double Excitation Contribution : 37.7340 %
||T1||/||T2|| : 1.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.552661 |
| 3 2 | 1 1 | 25 | | 0.552661 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.212637 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.330761 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.330797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.157818
Printed all double excitations greater than 0.122856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5714 %
Double Excitation Contribution : 25.4286 %
||T1||/||T2|| : 1.7125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.605831 |
| 3 2 | 1 1 | 25 | | -0.605831 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.214196 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.214198 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.214196 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.214198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.172709
Printed all double excitations greater than 0.100854
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= 0.624117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606165 16.494575
2 0.624266 16.987138
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= 0.624266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606158 16.494406
2 0.624264 16.987085
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.833319625166666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4577 %
Double Excitation Contribution : 96.5423 %
||T1||/||T2|| : 0.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.120732 |
| 3 2 | 1 1 | 25 | | 0.120732 |
| 4 1 | 1 3 | 17 | | 0.061465 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.202432 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.868821 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.210806 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.210829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.037190
Printed all double excitations greater than 0.196512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.2394 %
Double Excitation Contribution : 37.7606 %
||T1||/||T2|| : 1.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.552551 |
| 3 2 | 1 1 | 25 | | 0.552551 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.216260 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.330092 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.330159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.157784
Printed all double excitations greater than 0.122899
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606908 16.514805
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606877 16.513961
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.850706640707983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6706 %
Double Excitation Contribution : 96.3294 %
||T1||/||T2|| : 0.1952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.124917 |
| 3 2 | 1 1 | 25 | | 0.124917 |
| 4 1 | 1 3 | 17 | | 0.061643 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.202799 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.867503 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.210596 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.210701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.038317
Printed all double excitations greater than 0.196295
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.649478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5098009337 13.8723890780
2 0.5590707573 15.2130891771
3 0.5867601355 15.9665554859
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.947782615059680
@@ 4 2 -108.898512791488500
@@ 4 3 -108.870823413286899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3180 %
Double Excitation Contribution (+/-): 0.0852 % / 98.5968 %
||T1||/||T2|| : 0.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.077280 |
| 3 2 | 1 1 | 25 | | -0.077280 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479695 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.458178 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479695 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.022961
Printed all double excitations greater than 0.198678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6742 %
Double Excitation Contribution (+/-): 0.2742 % / 94.0517 %
||T1||/||T2|| : 0.2453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.164384 |
| 3 2 | 1 1 | 25 | | 0.164384 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.316186 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.441006 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.424657 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.441006 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.424657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.047641
Printed all double excitations greater than 0.194243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1681 %
Double Excitation Contribution (+/-): 0.6462 % / 94.1857 %
||T1||/||T2|| : 0.2334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.156758 |
| 3 2 | 1 1 | 25 | | 0.156758 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.260219 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.803069 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.236165 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.236165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.045467
Printed all double excitations greater than 0.194763
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= 0.586760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511539 13.919672
2 0.561311 15.274046
3 0.589125 16.030900
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= 0.589125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511475 13.917934
2 0.561231 15.271876
3 0.589040 16.028586
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.868543824636404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3431 %
Double Excitation Contribution (+/-): 0.0852 % / 98.5717 %
||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 3 | 1 1 | 40 | | -0.078061 |
| 3 2 | 1 1 | 25 | | -0.078061 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479597 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.458019 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479597 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.023179
Printed all double excitations greater than 0.198652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0102 %
Double Excitation Contribution (+/-): 0.2705 % / 93.7193 %
||T1||/||T2|| : 0.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.169236 |
| 3 2 | 1 1 | 25 | | 0.169236 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.301136 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.444188 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.424791 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.444188 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.424791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.049031
Printed all double excitations greater than 0.193897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3001 %
Double Excitation Contribution (+/-): 0.6518 % / 94.0481 %
||T1||/||T2|| : 0.2366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.158873 |
| 3 2 | 1 1 | 25 | | 0.158873 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.261218 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.808825 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.228271 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.228271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.046044
Printed all double excitations greater than 0.194628
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= 0.561231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512226 13.938380
2 0.562187 15.297883
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= 0.562187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512201 13.937689
2 0.562156 15.297054
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.895427157782891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3531 %
Double Excitation Contribution (+/-): 0.0852 % / 98.5617 %
||T1||/||T2|| : 0.1171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.078368 |
| 3 2 | 1 1 | 25 | | -0.078368 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479569 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.457944 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479569 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.457944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.023265
Printed all double excitations greater than 0.198642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1575 %
Double Excitation Contribution (+/-): 0.2689 % / 93.5736 %
||T1||/||T2|| : 0.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.171318 |
| 3 2 | 1 1 | 25 | | 0.171318 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.294515 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.445524 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.424826 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.445524 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.424826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.049629
Printed all double excitations greater than 0.193745
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513519 13.973566
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513485 13.972640
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.944098448774056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3750 %
Double Excitation Contribution (+/-): 0.0852 % / 98.5398 %
||T1||/||T2|| : 0.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.079039 |
| 3 2 | 1 1 | 25 | | -0.079039 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.479509 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.457805 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.479509 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.457805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.023452
Printed all double excitations greater than 0.198620
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.589176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020211264 8.2184129095
2 0.4660009155 12.6805299546
3 0.5803899550 15.7932140582
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.155562422396940
@@ 5 2 -108.991582633251298
@@ 5 3 -108.877193593737914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7985 %
Double Excitation Contribution : 4.2015 %
||T1||/||T2|| : 4.7751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.680895 |
| 7 3 | 1 1 | 101 | | 0.680895 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.065650 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.050370 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.065650 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.050370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.040995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0432 %
Double Excitation Contribution : 3.9568 %
||T1||/||T2|| : 4.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 3 3 | 59 | | 0.215515 |
| 6 2 | 1 1 | 85 | | 0.647936 |
| 7 3 | 1 1 | 101 | | 0.647936 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047543 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052248 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047543 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.052248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3617 %
Double Excitation Contribution : 7.6383 %
||T1||/||T2|| : 3.4773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.940027 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.077799 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.057355 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.097812 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.097812 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057096 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192210
Printed all double excitations greater than 0.055275
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= 0.580390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302115 8.220968
2 0.466245 12.687165
3 0.580424 15.794146
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.877159355795953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7999 %
Double Excitation Contribution : 4.2001 %
||T1||/||T2|| : 4.7758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.680896 |
| 7 3 | 1 1 | 101 | | 0.680896 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.065608 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.050350 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.065608 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.050350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0436 %
Double Excitation Contribution : 3.9564 %
||T1||/||T2|| : 4.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 3 3 | 59 | | 0.215665 |
| 6 2 | 1 1 | 85 | | 0.647870 |
| 7 3 | 1 1 | 101 | | 0.647870 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047511 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052236 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047511 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.052236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3679 %
Double Excitation Contribution : 7.6321 %
||T1||/||T2|| : 3.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.940065 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.077747 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.057322 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.097764 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.097764 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057079 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192216
Printed all double excitations greater than 0.055253
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= 0.466245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303266 8.252293
2 0.469165 12.766632
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= 0.469165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303240 8.251567
2 0.469100 12.764870
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.988483196546795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8190 %
Double Excitation Contribution : 4.1810 %
||T1||/||T2|| : 4.7872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.680897 |
| 7 3 | 1 1 | 101 | | 0.680897 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.064926 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.050140 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.064926 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.050140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0431 %
Double Excitation Contribution : 3.9569 %
||T1||/||T2|| : 4.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 3 3 | 59 | | 0.217573 |
| 6 2 | 1 1 | 85 | | 0.646924 |
| 7 3 | 1 1 | 101 | | 0.646924 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047053 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052090 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047053 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.052090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039784
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304720 8.291863
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304709 8.291542
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.152874966102630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8433 %
Double Excitation Contribution : 4.1567 %
||T1||/||T2|| : 4.8019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.680904 |
| 7 3 | 1 1 | 101 | | 0.680904 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.064086 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.049870 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.064086 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.049870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040776
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.566391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2030679627 5.5257603525
2 0.2474438039 6.7332884182
3 0.5578799675 15.1806861380
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.254515586123361
@@ 5 2 -109.210139744880209
@@ 5 3 -108.899703581301679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3292 %
Double Excitation Contribution (+/-): 0.1706 % / 0.5002 %
||T1||/||T2|| : 12.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.683229 |
| 7 3 | 1 1 | 101 | | 0.683229 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003502 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003500 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004608 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003476 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004608 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003476 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003502 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003500 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005453 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008182 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004917 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004069 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004338 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003384 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004038 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010853 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003312 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005253 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003384 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004069 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004338 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004038 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003312 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005253 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003925 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008182 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009323 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004537 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004917 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004828 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010853 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005453 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006900 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005602 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003413 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004337 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010206 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003573 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004206 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005145 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010206 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004206 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005145 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007231 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004037 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005262 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003884 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004198 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003405 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004701 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004122 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004615 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007231 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003726 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004037 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009713 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003981 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003352 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005243 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003457 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003842 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003742 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011649 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003928 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010564 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006965 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006750 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003856 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003424 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010564 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006965 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004197 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004337 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010206 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004206 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005145 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010206 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003573 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004206 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005145 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005262 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003884 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004198 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003405 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004701 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007231 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004037 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004122 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004615 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007231 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003726 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004037 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010564 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006965 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003352 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005243 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003457 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006750 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003856 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003424 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009713 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003981 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003842 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003742 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011649 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003928 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010564 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006965 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004197 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003384 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003384 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009323 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004537 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004828 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006900 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005602 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003925 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.003276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2848 %
Double Excitation Contribution (+/-): 0.1163 % / 0.5989 %
||T1||/||T2|| : 11.7822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.687195 |
| 7 3 | 1 1 | 101 | | -0.687195 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003432 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004602 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003454 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004602 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003454 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003432 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003468 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005111 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005783 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012438 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006496 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006449 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004853 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009523 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007142 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004115 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005093 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004215 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003823 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004148 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010541 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005035 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004853 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004115 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005035 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005093 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003823 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004148 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005564 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005783 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004312 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012438 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004727 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006496 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006449 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010541 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005111 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009523 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007142 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004215 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004418 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010344 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003603 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004449 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005177 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004157 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004780 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003998 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004274 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003510 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004546 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004550 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004459 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006979 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003719 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003961 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009964 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003972 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005144 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003500 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004013 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005280 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004286 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011991 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003935 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010428 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006894 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003421 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004193 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004418 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004157 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010344 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003603 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004449 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005177 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004780 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003998 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004274 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003510 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004546 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004550 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004459 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006979 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003719 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003961 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003421 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003500 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005144 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005280 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009964 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003972 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004013 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004286 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011991 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003935 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010428 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006894 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004193 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004840 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005547 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004050 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006212 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005755 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004459 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006252 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004320 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004840 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005547 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004050 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005564 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006212 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004312 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004727 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005755 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004459 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006252 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5690 %
Double Excitation Contribution (+/-): 0.4394 % / 1.9916 %
||T1||/||T2|| : 6.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.947974 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048581 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048581 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033104 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.031232 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033104 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.031232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031184
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= 0.557880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203101 5.526670
2 0.247502 6.734881
3 0.557909 15.181480
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.899674396190520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3293 %
Double Excitation Contribution (+/-): 0.1706 % / 0.5002 %
||T1||/||T2|| : 12.1692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.683229 |
| 7 3 | 1 1 | 101 | | 0.683229 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003502 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003500 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004608 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003476 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004608 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003476 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003502 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003500 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005453 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008182 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004917 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004069 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004338 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003384 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004037 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010853 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003312 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005253 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003384 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004069 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004338 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004037 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003312 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005253 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003925 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008182 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009323 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004537 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004917 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004828 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010853 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005453 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006900 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005602 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003413 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004337 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010206 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003573 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004206 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005145 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010206 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004206 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005145 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007231 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004036 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005262 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003884 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004198 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003405 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004701 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004121 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004615 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007231 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003726 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004036 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009712 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003980 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003352 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005243 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003457 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003842 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003742 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011649 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003928 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010564 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006965 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006749 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003856 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003424 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010564 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006965 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004197 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004337 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010206 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004206 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005145 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010206 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003573 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004206 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005145 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005262 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003884 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004198 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003405 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004701 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007231 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004036 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004121 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004615 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007231 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003726 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004036 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010564 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006965 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003352 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005243 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003457 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006749 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003856 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003424 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009712 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003980 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003842 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003742 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011649 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003928 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010564 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006965 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004197 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003384 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003384 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009323 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004537 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004828 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006900 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005602 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003925 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.003276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2848 %
Double Excitation Contribution (+/-): 0.1163 % / 0.5989 %
||T1||/||T2|| : 11.7822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.687195 |
| 7 3 | 1 1 | 101 | | -0.687195 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003432 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004602 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003454 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004602 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003454 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003432 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003468 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005111 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005783 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012438 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006496 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006449 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004853 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009523 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007142 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004115 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005093 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004215 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003823 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004148 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010541 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005035 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004853 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004115 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005035 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005093 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003823 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004148 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005564 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005783 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004312 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012438 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004727 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006496 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006449 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010541 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005111 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009523 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007142 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004215 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004418 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010344 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003603 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004449 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005177 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004157 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004780 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003998 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004274 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003510 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004546 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004550 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004459 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006979 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003719 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003961 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009964 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003972 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005144 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003500 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004013 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005280 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004286 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011991 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003935 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010428 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006894 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003421 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004193 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004418 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004157 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010344 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003603 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004449 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005177 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004780 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003998 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004274 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003510 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004546 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004550 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004459 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006979 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003719 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003961 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003421 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003500 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005144 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005280 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009964 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003972 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004013 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004286 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011991 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003935 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010428 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006894 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004193 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004840 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005547 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004050 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006212 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005755 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004459 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006252 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004320 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004840 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005547 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004050 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005564 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006212 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004312 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004727 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005755 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004459 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006252 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5708 %
Double Excitation Contribution (+/-): 0.4390 % / 1.9902 %
||T1||/||T2|| : 6.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.947995 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048557 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048557 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033096 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.031223 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033096 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.031223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.197556
Printed all double excitations greater than 0.031172
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= 0.247502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204359 5.560889
2 0.249527 6.789969
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= 0.249527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204353 5.560722
2 0.249516 6.789683
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.208067279162378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3355 %
Double Excitation Contribution (+/-): 0.1696 % / 0.4949 %
||T1||/||T2|| : 12.2267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.683047 |
| 7 3 | 1 1 | 101 | | 0.683047 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003512 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003512 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004597 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003476 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004597 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003476 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003512 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003512 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005396 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008041 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004855 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003984 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004310 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003376 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003914 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010714 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003261 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005186 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003376 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003984 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004310 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003914 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003261 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005186 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003901 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008041 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009341 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004587 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004855 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004859 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010714 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005396 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006819 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005561 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003395 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004333 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010154 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003560 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004199 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005136 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010154 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004199 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005136 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007176 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004036 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005218 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003846 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004187 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003401 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004688 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004079 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004547 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007176 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003714 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004036 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009591 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003348 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005239 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003462 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003782 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003636 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011539 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003898 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010514 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006956 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006721 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003852 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003417 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010514 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006956 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004185 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004333 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010154 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004199 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005136 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010154 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003560 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004199 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005136 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005218 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003846 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004187 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003401 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004688 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007176 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004036 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004079 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004547 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007176 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003714 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004036 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010514 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006956 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003348 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005239 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003462 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006721 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003852 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003417 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009591 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003782 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003636 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011539 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003898 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010514 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006956 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004185 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003376 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003376 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009341 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004587 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004859 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006819 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005561 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003901 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2895 %
Double Excitation Contribution (+/-): 0.1149 % / 0.5957 %
||T1||/||T2|| : 11.8212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.687036 |
| 7 3 | 1 1 | 101 | | -0.687036 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003445 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003480 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004600 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003455 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004600 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003455 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003445 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003480 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005049 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005956 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012560 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006635 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006531 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004763 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009455 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007120 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004079 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005076 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004202 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003797 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004125 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010399 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004968 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004763 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004079 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004968 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005076 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003797 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004125 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005413 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005956 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004259 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012560 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004648 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006635 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006531 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010399 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005049 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009455 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007120 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004202 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004417 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010288 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003593 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004444 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005169 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004150 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004749 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003961 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004264 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003507 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004536 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004506 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004405 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006918 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003711 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003961 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009863 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003941 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005145 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003486 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003956 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.005270 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004163 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011894 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003909 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010368 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006882 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003412 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004178 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004417 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004150 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010288 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003593 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004444 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005169 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004749 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003961 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004264 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003507 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004536 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004506 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004405 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006918 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003711 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003961 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003412 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003486 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005145 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.005270 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009863 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003941 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003956 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004163 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011894 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003909 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010368 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006882 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004178 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004816 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005520 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004016 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006141 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005749 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004432 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006220 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004312 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004816 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005520 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004016 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005413 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006141 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004259 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004648 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005749 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004432 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006220 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003372
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204519 5.565244
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204518 5.565230
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.253065092093379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3364 %
Double Excitation Contribution (+/-): 0.1694 % / 0.4942 %
||T1||/||T2|| : 12.2351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.683036 |
| 7 3 | 1 1 | 101 | | 0.683036 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | 0.003511 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003513 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004596 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003475 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004596 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003475 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003511 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003513 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005388 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008021 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004846 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003978 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004305 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003374 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003902 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010694 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005177 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003374 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003978 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004305 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003902 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005177 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003897 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008021 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009342 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004591 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004846 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004864 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010694 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005388 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006804 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005554 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003391 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004333 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010146 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003558 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004198 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005135 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010146 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004198 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005135 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007170 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004037 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005212 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003843 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004185 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003400 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004685 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004074 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004540 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007170 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003713 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004037 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009579 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003938 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003348 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005238 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003461 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003777 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003626 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011529 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003894 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010508 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006954 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006714 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003850 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003415 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010508 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006954 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004183 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004333 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010146 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004198 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005135 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010146 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003558 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004198 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005135 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005212 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003843 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004185 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003400 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004685 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007170 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004037 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004074 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004540 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007170 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003713 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004037 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010508 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006954 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003348 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005238 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003461 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006714 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003850 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003415 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009579 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003938 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003777 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003626 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011529 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003894 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010508 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006954 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004183 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003374 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003374 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009342 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004591 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004864 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006804 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005554 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003897 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003258
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.757551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2874474906 7.8218441082
2 0.6038875714 16.4326167241
3 0.7262228439 19.7615288267
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.170136058128023
@@ 6 2 -108.853695977409743
@@ 6 3 -108.731360704902301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3320 %
Double Excitation Contribution : 7.6680 %
||T1||/||T2|| : 3.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.942281 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059145 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101948 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.162096 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192179
Printed all double excitations greater than 0.055382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6240 %
Double Excitation Contribution : 6.3760 %
||T1||/||T2|| : 3.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.948884 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.064162 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.065767 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052873 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.057558 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053679 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193519
Printed all double excitations greater than 0.050502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7660 %
Double Excitation Contribution : 64.2340 %
||T1||/||T2|| : 0.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.289814 |
| 6 1 | 1 2 | 17 | | -0.450758 |
| 6 1 | 2 3 | 34 | | 0.165499 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.184122 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.572023 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.435153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.119609
Printed all double excitations greater than 0.160292
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= 0.726223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287591 7.825747
2 0.604244 16.442324
3 0.727218 19.788613
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= 0.727218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287587 7.825637
2 0.604234 16.442052
3 0.727187 19.787757
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.730396843874701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3576 %
Double Excitation Contribution : 7.6424 %
||T1||/||T2|| : 3.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.942411 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059063 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101720 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.161765 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192206
Printed all double excitations greater than 0.055290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6450 %
Double Excitation Contribution : 6.3550 %
||T1||/||T2|| : 3.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.948990 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.064114 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.065450 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052667 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.057408 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053523 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193541
Printed all double excitations greater than 0.050418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2979 %
Double Excitation Contribution : 63.7021 %
||T1||/||T2|| : 0.7549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.293925 |
| 6 1 | 1 2 | 17 | | -0.451138 |
| 6 1 | 2 3 | 34 | | 0.174689 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.183359 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.569745 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.433077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.120495
Printed all double excitations greater than 0.159627
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= 0.604234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288126 7.840318
2 0.605537 16.477487
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= 0.605537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288121 7.840185
2 0.605525 16.477169
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.852058704625520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4530 %
Double Excitation Contribution : 7.5470 %
||T1||/||T2|| : 3.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.942895 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058770 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.100838 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.160539 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192305
Printed all double excitations greater than 0.054944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7245 %
Double Excitation Contribution : 6.2755 %
||T1||/||T2|| : 3.8646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.949385 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.063831 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.064272 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.051920 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.056868 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.052959 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.193623
Printed all double excitations greater than 0.050102
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289378 7.874380
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289374 7.874273
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.168209331146826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6541 %
Double Excitation Contribution : 7.3459 %
||T1||/||T2|| : 3.5515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.943907 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058108 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098990 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.157944 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054207
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.743683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421015504 6.5879183066
2 0.5889192645 16.0253083757
3 0.6807788348 18.5249344364
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.215481998344586
@@ 6 2 -108.868664284249022
@@ 6 3 -108.776804713952700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3525 %
Double Excitation Contribution (+/-): 0.3060 % / 1.3415 %
||T1||/||T2|| : 7.7265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.969199 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.059226 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033648 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031514 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1702 %
Double Excitation Contribution (+/-): 0.3253 % / 1.5045 %
||T1||/||T2|| : 7.3247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.948770 |
| 5 2 | 3 1 | 51 | | -0.258893 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040797 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.027992 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028767 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.031870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5504 %
Double Excitation Contribution (+/-): 14.6751 % / 66.7745 %
||T1||/||T2|| : 0.4772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.301425 |
| 6 1 | 1 2 | 17 | | -0.253804 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.499045 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.358809 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.563792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.086140
Printed all double excitations greater than 0.180499
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= 0.680779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242405 6.596189
2 0.589587 16.043483
3 0.683132 18.588968
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= 0.683132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242399 6.596022
2 0.589569 16.042988
3 0.683058 18.586967
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.774525071133141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3609 %
Double Excitation Contribution (+/-): 0.3044 % / 1.3346 %
||T1||/||T2|| : 7.7466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.969229 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.059014 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033590 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031395 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1861 %
Double Excitation Contribution (+/-): 0.3230 % / 1.4909 %
||T1||/||T2|| : 7.3574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.948744 |
| 5 2 | 3 1 | 51 | | -0.259152 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040274 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.027767 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028604 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.031665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2324 %
Double Excitation Contribution (+/-): 14.4100 % / 66.3576 %
||T1||/||T2|| : 0.4880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.309001 |
| 6 1 | 1 2 | 17 | | -0.257452 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.496033 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.355356 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.562786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.087710
Printed all double excitations greater than 0.179742
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= 0.589569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242827 6.607647
2 0.590488 16.067982
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= 0.590488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242824 6.607587
2 0.590481 16.067807
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.867102478823739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3731 %
Double Excitation Contribution (+/-): 0.3023 % / 1.3246 %
||T1||/||T2|| : 7.7759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.969273 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058686 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033512 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031215 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2083 %
Double Excitation Contribution (+/-): 0.3200 % / 1.4717 %
||T1||/||T2|| : 7.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.948716 |
| 5 2 | 3 1 | 51 | | -0.259487 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.039571 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.027492 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028381 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.031247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026771
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244230 6.645844
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244228 6.645772
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.213355925869479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4118 %
Double Excitation Contribution (+/-): 0.2955 % / 1.2927 %
||T1||/||T2|| : 7.8717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.969421 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057659 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033226 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030650 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025205
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.757551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2874474906 7.8218441082
2 0.6038875714 16.4326167241
3 0.7262228439 19.7615288267
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.170136058128037
@@ 7 2 -108.853695977409743
@@ 7 3 -108.731360704902315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3320 %
Double Excitation Contribution : 7.6680 %
||T1||/||T2|| : 3.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.942281 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059145 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.162096 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101948 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192179
Printed all double excitations greater than 0.055382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6240 %
Double Excitation Contribution : 6.3760 %
||T1||/||T2|| : 3.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.948884 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.064162 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.065767 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052873 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064637 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053679 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.057558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193519
Printed all double excitations greater than 0.050502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7660 %
Double Excitation Contribution : 64.2340 %
||T1||/||T2|| : 0.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.289814 |
| 7 1 | 1 2 | 17 | | -0.450758 |
| 7 1 | 2 3 | 34 | | 0.165499 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.572023 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.184122 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.435153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.119609
Printed all double excitations greater than 0.160292
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= 0.726223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287591 7.825747
2 0.604244 16.442324
3 0.727218 19.788613
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= 0.727218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287587 7.825637
2 0.604234 16.442052
3 0.727187 19.787757
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.730396843874715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3576 %
Double Excitation Contribution : 7.6424 %
||T1||/||T2|| : 3.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.942411 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.059063 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.161765 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101720 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192206
Printed all double excitations greater than 0.055290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6450 %
Double Excitation Contribution : 6.3550 %
||T1||/||T2|| : 3.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.948990 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.064114 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.065450 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052667 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064555 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053523 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.057408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193541
Printed all double excitations greater than 0.050418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2979 %
Double Excitation Contribution : 63.7021 %
||T1||/||T2|| : 0.7549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.293925 |
| 7 1 | 1 2 | 17 | | -0.451138 |
| 7 1 | 2 3 | 34 | | 0.174689 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.569745 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.183359 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.433077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.120495
Printed all double excitations greater than 0.159627
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= 0.604234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288126 7.840318
2 0.605537 16.477487
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= 0.605537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288121 7.840185
2 0.605525 16.477169
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.852058704625534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4530 %
Double Excitation Contribution : 7.5470 %
||T1||/||T2|| : 3.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.942895 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058770 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.160539 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.100838 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192305
Printed all double excitations greater than 0.054944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7245 %
Double Excitation Contribution : 6.2755 %
||T1||/||T2|| : 3.8646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.949385 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.063831 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.064272 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.051920 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064257 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.052959 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.056868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.193623
Printed all double excitations greater than 0.050102
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289378 7.874380
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289374 7.874273
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.168209331146841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6541 %
Double Excitation Contribution : 7.3459 %
||T1||/||T2|| : 3.5515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.943907 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.058108 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.157944 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098990 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054207
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.743683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421015504 6.5879183066
2 0.5889192645 16.0253083757
3 0.6807788348 18.5249344364
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.215481998344600
@@ 7 2 -108.868664284249036
@@ 7 3 -108.776804713952700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3525 %
Double Excitation Contribution (+/-): 0.3060 % / 1.3415 %
||T1||/||T2|| : 7.7265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.969199 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033648 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031514 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.059226 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1702 %
Double Excitation Contribution (+/-): 0.3253 % / 1.5045 %
||T1||/||T2|| : 7.3247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.948770 |
| 5 3 | 3 1 | 59 | | -0.258893 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040797 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.027992 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028767 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.031870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5504 %
Double Excitation Contribution (+/-): 14.6751 % / 66.7745 %
||T1||/||T2|| : 0.4772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.301425 |
| 7 1 | 1 2 | 17 | | -0.253804 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.499045 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.358809 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.563792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.086140
Printed all double excitations greater than 0.180499
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= 0.680779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242405 6.596189
2 0.589587 16.043483
3 0.683132 18.588968
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= 0.683132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242399 6.596022
2 0.589569 16.042988
3 0.683058 18.586967
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.774525071133155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3609 %
Double Excitation Contribution (+/-): 0.3044 % / 1.3346 %
||T1||/||T2|| : 7.7466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.969229 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033590 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031395 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.059014 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1861 %
Double Excitation Contribution (+/-): 0.3230 % / 1.4909 %
||T1||/||T2|| : 7.3574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.948744 |
| 5 3 | 3 1 | 59 | | -0.259152 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040274 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.027767 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028604 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.031665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2324 %
Double Excitation Contribution (+/-): 14.4100 % / 66.3576 %
||T1||/||T2|| : 0.4880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.309001 |
| 7 1 | 1 2 | 17 | | -0.257452 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.496033 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.355356 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.562786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.087710
Printed all double excitations greater than 0.179742
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= 0.589569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242827 6.607647
2 0.590488 16.067982
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= 0.590488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242824 6.607587
2 0.590481 16.067807
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.867102478823739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3731 %
Double Excitation Contribution (+/-): 0.3023 % / 1.3246 %
||T1||/||T2|| : 7.7759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.969273 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033512 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031215 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058686 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2083 %
Double Excitation Contribution (+/-): 0.3200 % / 1.4717 %
||T1||/||T2|| : 7.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.948716 |
| 5 3 | 3 1 | 59 | | -0.259487 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.039571 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.027492 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028381 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.031247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026771
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244230 6.645844
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244228 6.645772
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.213355925869493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4118 %
Double Excitation Contribution (+/-): 0.2955 % / 1.2927 %
||T1||/||T2|| : 7.8717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.969421 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033226 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030650 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057659 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025205
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.786677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2828734977 7.6973794282
2 0.2996770532 8.1546274333
3 0.7679867503 20.8979825301
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.174710051098330
@@ 8 2 -109.157906495585081
@@ 8 3 -108.689596798493866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2412 %
Double Excitation Contribution : 2.7588 %
||T1||/||T2|| : 5.9370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.683947 |
| 7 2 | 1 1 | 25 | | 0.683947 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008800 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008800 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011717 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008065 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009292 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008131 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010888 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008255 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020299 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013255 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011874 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011186 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007383 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013631 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020717 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013277 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011186 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009402 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012410 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008672 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010888 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008255 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013631 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020717 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013277 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011186 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009402 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020299 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013255 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011874 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011186 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007383 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012410 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008672 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009292 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008131 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011717 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008065 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008765 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020233 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008696 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010059 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020233 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008696 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010059 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009107 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008264 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008871 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007185 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008920 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014197 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007971 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014197 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007971 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007045 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007045 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010508 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010508 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021249 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021249 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013921 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013921 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008955 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008765 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020233 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008696 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010059 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020233 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008696 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010059 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014197 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007971 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009107 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008264 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008871 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007185 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008920 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014197 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007971 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021249 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007045 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010508 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007045 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010508 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013921 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021249 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013921 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008955 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010888 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009815 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011186 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012172 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009073 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014596 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007481 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008255 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009006 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010443 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012410 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008672 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010136 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007421 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017278 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011186 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008294 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006659 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008189 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010888 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017278 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011186 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008294 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007481 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008255 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010443 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012410 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009815 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011186 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008672 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010136 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006659 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014596 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009006 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008189 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012172 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009073 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.006644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7606 %
Double Excitation Contribution : 4.2394 %
||T1||/||T2|| : 4.7527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.680894 |
| 7 2 | 1 1 | 25 | | 0.680894 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067070 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.050771 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067070 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.050771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8974 %
Double Excitation Contribution : 12.1026 %
||T1||/||T2|| : 2.6949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.648948 |
| 7 2 | 2 1 | 26 | | 0.648989 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.085269 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.085273 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.075190 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.075193 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.105356 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.071265 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.081552 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.081548 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.071260 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.105352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.187507
Printed all double excitations greater than 0.069578
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= 0.767987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283100 7.703546
2 0.299920 8.161250
3 0.768210 20.904058
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= 0.768210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283098 7.703477
2 0.299918 8.161175
3 0.768208 20.903993
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.689375907381560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2409 %
Double Excitation Contribution : 2.7591 %
||T1||/||T2|| : 5.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.683937 |
| 7 2 | 1 1 | 25 | | 0.683937 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008804 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008804 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011715 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008066 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009292 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008132 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010886 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008252 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020308 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013280 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011890 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011185 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007397 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013640 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020737 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013290 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011185 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009414 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012407 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008671 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010886 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008252 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013640 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020737 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013290 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011185 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009414 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020308 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013280 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011890 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011185 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007397 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012407 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008671 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009292 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008132 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011715 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008066 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008765 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020228 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008696 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010059 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020228 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008696 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010059 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009103 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008259 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008871 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007185 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008918 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014193 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007972 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014193 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007972 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007044 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007044 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010509 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010509 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021245 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021245 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013921 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013921 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008952 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008765 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020228 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008696 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010059 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020228 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008696 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010059 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014193 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007972 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009103 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008259 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008871 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007185 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008918 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014193 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007972 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021245 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007044 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010509 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007044 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010509 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013921 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021245 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013921 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008952 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010886 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009841 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011185 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012162 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009070 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014586 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007469 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008252 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009004 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010427 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012407 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008671 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010125 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007419 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017297 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011185 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008308 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006657 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008184 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010886 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017297 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011185 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008308 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007469 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008252 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010427 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012407 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009841 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011185 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008671 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010125 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006657 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014586 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009004 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008184 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012162 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009070 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.006644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7642 %
Double Excitation Contribution : 4.2358 %
||T1||/||T2|| : 4.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.680893 |
| 7 2 | 1 1 | 25 | | 0.680893 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.066930 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.050725 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.066930 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.050725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9427 %
Double Excitation Contribution : 12.0573 %
||T1||/||T2|| : 2.7007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.649107 |
| 7 2 | 2 1 | 26 | | 0.649145 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.085160 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.085163 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.074905 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.074908 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.105100 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.070987 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.081399 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.081395 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.070982 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.105096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.187556
Printed all double excitations greater than 0.069447
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= 0.299918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287610 7.826270
2 0.304748 8.292617
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= 0.304748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287575 7.825303
2 0.304710 8.291574
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.152873806101283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2372 %
Double Excitation Contribution : 2.7628 %
||T1||/||T2|| : 5.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.683641 |
| 7 2 | 1 1 | 25 | | 0.683641 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008820 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008820 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011756 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008113 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009299 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008160 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010830 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008164 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020657 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013707 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012235 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011156 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007616 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013898 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021025 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013567 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011156 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009590 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012335 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008649 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010830 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008164 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013898 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021025 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013567 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011156 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009590 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020657 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013707 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012235 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011156 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007616 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012335 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008649 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009299 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008160 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011756 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008113 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008766 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020112 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008687 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010046 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020112 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008687 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010046 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009014 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008129 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008823 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007180 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008883 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014044 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007978 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014044 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007978 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007023 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007023 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010505 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010505 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021122 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021122 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013904 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013904 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008907 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008766 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020112 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008687 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010046 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020112 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008687 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010046 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014044 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007978 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009014 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008129 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008823 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007180 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008883 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014044 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007978 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021122 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007023 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010505 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007023 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010505 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013904 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021122 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013904 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008907 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010830 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010327 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011156 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011982 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009021 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014438 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007204 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008164 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008974 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010030 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012335 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008649 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009894 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007404 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017645 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011156 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008525 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008089 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010830 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017645 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011156 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008525 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007204 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008164 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010030 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012335 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010327 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011156 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008649 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009894 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014438 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008974 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008089 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011982 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009021 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.006649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8437 %
Double Excitation Contribution : 4.1563 %
||T1||/||T2|| : 4.8021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.680903 |
| 7 2 | 1 1 | 25 | | 0.680903 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064069 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.049869 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.064069 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.049869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040774
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287700 7.828725
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287699 7.828701
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.169884089159893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2372 %
Double Excitation Contribution : 2.7628 %
||T1||/||T2|| : 5.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.683641 |
| 7 2 | 1 1 | 25 | | 0.683641 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008820 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008820 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011756 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008113 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009299 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008160 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010830 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008164 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020657 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013707 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012235 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011156 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007616 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.013898 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021025 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013567 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011156 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009590 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012335 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008649 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010830 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008164 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.013898 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021025 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013567 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011156 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009590 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020657 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013707 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012235 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011156 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007616 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012335 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008649 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009299 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008160 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011756 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008113 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008766 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020112 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008687 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010046 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020112 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008687 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010046 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009014 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008129 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008823 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007180 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008883 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014044 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007978 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014044 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007978 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007023 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007023 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.010505 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010505 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021122 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021122 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013904 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013904 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008907 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008766 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020112 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008687 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010046 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020112 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008687 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010046 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014044 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007978 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009014 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008129 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008823 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007180 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008883 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014044 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007978 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021122 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007023 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010505 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007023 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.010505 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013904 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021122 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013904 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008907 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010830 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010327 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011156 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011982 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009021 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014438 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007204 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008164 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008974 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010030 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012335 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008649 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009894 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007404 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017645 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011156 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008525 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008089 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010830 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017645 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011156 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008525 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007204 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008164 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010030 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012335 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010327 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011156 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008649 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009894 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014438 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008974 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008089 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011982 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009021 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.006649
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.781723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2456397186 6.6841967598
2 0.2748583106 7.4792750921
3 0.7023429626 19.1117242011
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.211943830186527
@@ 8 2 -109.182725238213010
@@ 8 3 -108.755240586226762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2813 %
Double Excitation Contribution (+/-): 0.1175 % / 0.6011 %
||T1||/||T2|| : 11.7536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.687338 |
| 7 2 | 1 1 | 25 | | 0.687338 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003422 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003458 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003422 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003458 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004602 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004602 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005789 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004266 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003451 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003451 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005530 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006162 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004548 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010743 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008135 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006976 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004211 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005695 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010743 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004356 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008135 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004794 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006976 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004211 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005530 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006162 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004548 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005789 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004266 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004418 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010387 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004453 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005183 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004161 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003611 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004801 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004027 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004281 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003513 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004554 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007027 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003961 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004593 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004502 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003724 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010047 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003996 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005141 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003509 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005286 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003427 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004058 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004391 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.012065 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003955 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004479 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010474 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006903 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004204 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004418 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004161 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003611 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010387 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004453 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005183 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007027 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003961 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004801 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004027 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004281 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003513 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004554 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004593 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004502 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003724 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010474 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003509 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005141 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005286 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003427 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006903 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010047 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003996 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004058 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004391 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.012065 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003955 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004479 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004204 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004858 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005568 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004425 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005761 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006970 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004077 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004337 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004930 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006277 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004325 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005094 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003673 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006186 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005898 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004144 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004858 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005568 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006186 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005898 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004077 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004930 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006277 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005695 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004356 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004425 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004794 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005761 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004325 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005094 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006970 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004337 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004144 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7626 %
Double Excitation Contribution (+/-): 0.1438 % / 1.0936 %
||T1||/||T2|| : 8.9340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.688808 |
| 7 2 | 1 1 | 25 | | 0.688808 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034495 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025822 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034495 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0648 %
Double Excitation Contribution (+/-): 0.7861 % / 96.1491 %
||T1||/||T2|| : 0.1778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.087385 |
| 6 3 | 2 1 | 42 | | -0.036707 |
| 7 2 | 2 1 | 26 | | -0.036707 |
| 8 1 | 1 3 | 17 | | 0.130682 |
| 8 1 | 2 3 | 18 | | 0.048250 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.664817 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.664817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.035013
Printed all double excitations greater than 0.196911
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= 0.702343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246350 6.703521
2 0.275762 7.503861
3 0.705099 19.186733
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= 0.705099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246328 6.702924
2 0.275736 7.503154
3 0.705007 19.184207
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.752576891874540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2826 %
Double Excitation Contribution (+/-): 0.1171 % / 0.6003 %
||T1||/||T2|| : 11.7640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.687281 |
| 7 2 | 1 1 | 25 | | 0.687281 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003426 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003462 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003426 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003462 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004602 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004602 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005781 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004265 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003452 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003452 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005553 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006194 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004568 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010738 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008154 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006991 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004224 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005646 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010738 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004339 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008154 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004768 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006991 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004224 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005553 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006194 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004568 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005781 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004265 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004419 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010370 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004452 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005181 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004160 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003608 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004793 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004017 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004278 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003512 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004552 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007009 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003961 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004580 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004486 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003723 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010015 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003987 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005143 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003506 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005285 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003425 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004039 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004349 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.012036 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003947 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004472 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010457 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006900 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004200 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004419 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004160 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003608 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010370 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004452 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005181 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007009 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003961 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004793 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004017 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004278 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003512 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004552 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004580 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004486 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003723 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010457 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003506 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005143 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005285 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003425 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006900 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010015 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003987 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004039 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004349 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.012036 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003947 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004472 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004200 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004851 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005560 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004455 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005759 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006946 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004067 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004330 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004900 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006268 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004323 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005073 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003668 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006122 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005925 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004133 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004851 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005560 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006122 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005925 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004067 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004900 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006268 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005646 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004339 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004455 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004768 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005759 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004323 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005073 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006946 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004330 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004133 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.003388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7697 %
Double Excitation Contribution (+/-): 0.1433 % / 1.0870 %
||T1||/||T2|| : 8.9600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.688777 |
| 7 2 | 1 1 | 25 | | 0.688777 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034156 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025716 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034156 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1295 %
Double Excitation Contribution (+/-): 0.7803 % / 96.0902 %
||T1||/||T2|| : 0.1797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.088611 |
| 6 3 | 2 1 | 42 | | -0.037909 |
| 7 2 | 2 1 | 26 | | -0.037909 |
| 8 1 | 1 3 | 17 | | 0.131574 |
| 8 1 | 2 3 | 18 | | 0.048336 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.664537 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.664537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.035381
Printed all double excitations greater than 0.196846
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= 0.275736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249364 6.785546
2 0.279616 7.608746
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= 0.279616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249344 6.784984
2 0.279592 7.608079
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.177991778853226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2891 %
Double Excitation Contribution (+/-): 0.1150 % / 0.5959 %
||T1||/||T2|| : 11.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.687048 |
| 7 2 | 1 1 | 25 | | 0.687048 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003444 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003479 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003444 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003479 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004600 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004600 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005743 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004257 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003455 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003455 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005642 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006308 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004640 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010710 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008214 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007038 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004267 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005426 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010710 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004263 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008214 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004654 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007038 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004267 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005642 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006308 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004640 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005743 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004257 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004417 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010292 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004445 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005170 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004151 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003594 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004752 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003964 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004265 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003508 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004537 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006923 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003961 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004512 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004410 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003712 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009871 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003944 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005145 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003488 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005271 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003413 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003960 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004172 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011901 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003911 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004434 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010372 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006883 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004179 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004417 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004151 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003594 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010292 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004445 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005170 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006923 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003961 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004752 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003964 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004265 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003508 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004537 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004512 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004410 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003712 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010372 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003488 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005145 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005271 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003413 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006883 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009871 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003944 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003960 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004172 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011901 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003911 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004434 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004179 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004818 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005522 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004562 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005749 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006845 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004019 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004295 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004770 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006222 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004313 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004974 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003647 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005847 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006020 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004082 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004818 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005522 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005847 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006020 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004019 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004770 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006222 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005426 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004263 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004562 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004654 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005749 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004313 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004974 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006845 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004295 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004082 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8012 %
Double Excitation Contribution (+/-): 0.1409 % / 1.0579 %
||T1||/||T2|| : 9.0784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.688651 |
| 7 2 | 1 1 | 25 | | 0.688651 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032714 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025298 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032714 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021898
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249517 6.789708
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249516 6.789683
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.208067278012095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2895 %
Double Excitation Contribution (+/-): 0.1149 % / 0.5957 %
||T1||/||T2|| : 11.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.687040 |
| 7 2 | 1 1 | 25 | | 0.687040 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | 0.003444 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003480 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | 0.003444 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003480 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004601 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004601 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005741 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004256 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003455 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003455 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005646 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006312 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004643 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010708 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008216 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007040 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004269 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005413 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010708 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004261 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008216 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004648 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007040 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004269 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005646 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006312 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004643 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005741 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004256 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004417 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010289 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004444 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005169 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004150 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003594 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004750 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003962 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004264 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003507 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004536 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006919 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003962 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004507 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004406 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003712 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009865 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003942 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005145 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003486 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005270 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003412 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.003957 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004166 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011896 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003909 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004432 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010369 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006882 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004178 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004417 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004150 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003594 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010289 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004444 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005169 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006919 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003962 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004750 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003962 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004264 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003507 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004536 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004507 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004406 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003712 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010369 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003486 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005145 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005270 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003412 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006882 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009865 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003942 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.003957 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004166 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011896 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003909 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004432 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004178 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004816 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005520 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004566 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005749 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006838 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004017 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004293 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004765 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006220 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004313 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004968 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003645 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005833 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006023 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004079 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004816 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005520 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005833 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006023 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004017 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004765 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006220 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005413 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004261 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004566 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004648 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005749 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004313 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004968 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006838 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004293 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004079 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003372
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9361394768
Total MP2 energy: -109.4460388637
Total CC2 energy: -109.4584203771
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5658203 | 15.39675 | 124183.196 | 93.88 |
| ^1Ag | 2 | 0.6719579 | 18.28490 | 147477.705 | 95.27 |
| ^1Ag | 3 | 0.6742271 | 18.34665 | 147975.738 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5343118 | 14.53936 | 117267.881 | 98.03 |
| ^3Ag | 2 | 0.6527577 | 17.76244 | 143263.754 | 98.92 |
| ^3Ag | 3 | 0.6655077 | 18.10938 | 146062.047 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4892238 | 13.31246 | 107372.217 | 90.35 |
| ^1B3u | 2 | 0.6026803 | 16.39977 | 132273.037 | 96.64 |
| ^1B3u | 3 | 0.6312304 | 17.17665 | 138539.056 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4018508 | 10.93492 | 88196.051 | 97.99 |
| ^3B3u | 2 | 0.5829125 | 15.86186 | 127934.499 | 98.93 |
| ^3B3u | 3 | 0.6281635 | 17.09320 | 137865.951 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4892238 | 13.31246 | 107372.217 | 90.35 |
| ^1B2u | 2 | 0.6026803 | 16.39977 | 132273.037 | 96.64 |
| ^1B2u | 3 | 0.6312304 | 17.17665 | 138539.056 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4018508 | 10.93492 | 88196.051 | 97.99 |
| ^3B2u | 2 | 0.5829125 | 15.86186 | 127934.499 | 98.93 |
| ^3B2u | 3 | 0.6281635 | 17.09320 | 137865.951 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6742270 | 18.34665 | 147975.730 | 96.10 |
| ^1B1g | 2 | 0.6796403 | 18.49395 | 149163.802 | 96.40 |
| ^1B1g | 3 | 0.9630224 | 26.20517 | 211358.989 | 94.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6681501 | 18.18129 | 146641.986 | 98.96 |
| ^3B1g | 2 | 0.6799424 | 18.50217 | 149230.097 | 98.83 |
| ^3B1g | 3 | 0.9593893 | 26.10631 | 210561.622 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3351753 | 9.12058 | 73562.471 | 97.55 |
| ^1B1u | 2 | 0.5082281 | 13.82959 | 111543.174 | 96.99 |
| ^1B1u | 3 | 0.5760872 | 15.67613 | 126436.527 | 93.92 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2332782 | 6.34782 | 51198.655 | 99.46 |
| ^3B1u | 2 | 0.2746960 | 7.47486 | 60288.795 | 99.43 |
| ^3B1u | 3 | 0.5577995 | 15.17850 | 122422.831 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2954959 | 8.04085 | 64853.845 | 94.78 |
| ^1B2g | 2 | 0.6367594 | 17.32711 | 139752.541 | 96.36 |
| ^1B2g | 3 | 0.7493298 | 20.39030 | 164458.883 | 92.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2539728 | 6.91095 | 55740.589 | 98.65 |
| ^3B2g | 2 | 0.6205264 | 16.88538 | 136189.809 | 98.91 |
| ^3B2g | 3 | 0.7439678 | 20.24439 | 163282.064 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2954959 | 8.04085 | 64853.845 | 94.78 |
| ^1B3g | 2 | 0.6367594 | 17.32711 | 139752.541 | 96.36 |
| ^1B3g | 3 | 0.7493298 | 20.39030 | 164458.883 | 92.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2539728 | 6.91095 | 55740.589 | 98.65 |
| ^3B3g | 2 | 0.6205264 | 16.88538 | 136189.809 | 98.91 |
| ^3B3g | 3 | 0.7439678 | 20.24439 | 163282.064 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3124859 | 8.50317 | 68582.724 | 97.93 |
| ^1Au | 2 | 0.3351753 | 9.12058 | 73562.474 | 97.55 |
| ^1Au | 3 | 0.8061572 | 21.93665 | 176931.046 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2746950 | 7.47483 | 60288.593 | 99.43 |
| ^3Au | 2 | 0.3111305 | 8.46629 | 68285.256 | 99.24 |
| ^3Au | 3 | 0.7999734 | 21.76838 | 175573.876 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8926000968
2 ^1Ag -108.7864625025
3 ^1Ag -108.7841932981
1 ^3Ag -108.9241085902
2 ^3Ag -108.8056626798
3 ^3Ag -108.7929127191
1 ^1B3u -108.9691965568
2 ^1B3u -108.8557400712
3 ^1B3u -108.8271899873
1 ^3B3u -109.0565695982
2 ^3B3u -108.8755079058
3 ^3B3u -108.8302568782
1 ^1B2u -108.9691965568
2 ^1B2u -108.8557400712
3 ^1B2u -108.8271899873
1 ^3B2u -109.0565695982
2 ^3B2u -108.8755079058
3 ^3B2u -108.8302568782
1 ^1B1g -108.7841933367
2 ^1B1g -108.7787800822
3 ^1B1g -108.4953979558
1 ^3B1g -108.7902703206
2 ^3B1g -108.7784780176
3 ^3B1g -108.4990310272
1 ^1B1u -109.1232450936
2 ^1B1u -108.9501922750
3 ^1B1u -108.8823331661
1 ^3B1u -109.2251421403
2 ^3B1u -109.1837244106
3 ^3B1u -108.9006209119
1 ^1B2g -109.1629245131
2 ^1B2g -108.8216609438
3 ^1B2g -108.7090905647
1 ^3B2g -109.2044475655
2 ^3B2g -108.8378939430
3 ^3B2g -108.7144525437
1 ^1B3g -109.1629245131
2 ^1B3g -108.8216609438
3 ^1B3g -108.7090905647
1 ^3B3g -109.2044475655
2 ^3B3g -108.8378939430
3 ^3B3g -108.7144525437
1 ^1Au -109.1459344925
2 ^1Au -109.1232450791
3 ^1Au -108.6522632058
1 ^3Au -109.1837253321
2 ^3Au -109.1472898559
3 ^3Au -108.6584469278
Total SCF energy: -108.9361394768
Total RSTAR energy: -109.4584203771
Total CCSD energy: -109.4290656433
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5754705 | 15.65935 | 126301.173 | 91.00 |
| ^1Ag | 2 | 0.6038654 | 16.43201 | 132533.146 | 11.62 |
| ^1Ag | 3 | 0.6471055 | 17.60864 | 142023.236 | 90.75 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5428963 | 14.77296 | 119151.961 | 98.40 |
| ^3Ag | 2 | 0.6375149 | 17.34766 | 139918.341 | 98.66 |
| ^3Ag | 3 | 0.6682931 | 18.18518 | 146673.384 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4728121 | 12.86587 | 103770.270 | 80.56 |
| ^1B3u | 2 | 0.5880985 | 16.00298 | 129072.708 | 95.86 |
| ^1B3u | 3 | 0.6386426 | 17.37835 | 140165.841 | 92.58 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3951868 | 10.75358 | 86733.476 | 97.58 |
| ^3B3u | 2 | 0.5691907 | 15.48847 | 124922.919 | 98.89 |
| ^3B3u | 3 | 0.6176278 | 16.80651 | 135553.635 | 78.62 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4728121 | 12.86587 | 103770.270 | 80.56 |
| ^1B2u | 2 | 0.5880985 | 16.00298 | 129072.708 | 95.86 |
| ^1B2u | 3 | 0.6386426 | 17.37835 | 140165.841 | 92.58 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3951868 | 10.75358 | 86733.476 | 97.58 |
| ^3B2u | 2 | 0.5691907 | 15.48847 | 124922.919 | 98.89 |
| ^3B2u | 3 | 0.6176278 | 16.80651 | 135553.635 | 78.62 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6471056 | 17.60864 | 142023.255 | 87.16 |
| ^1B1g | 2 | 0.6576468 | 17.89548 | 144336.796 | 92.01 |
| ^1B1g | 3 | 0.7346409 | 19.99060 | 161235.038 | 1.66 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6040987 | 16.43836 | 132584.329 | 8.95 |
| ^3B1g | 2 | 0.6479814 | 17.63247 | 142215.488 | 84.79 |
| ^3B1g | 3 | 0.6494777 | 17.67319 | 142543.871 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3108718 | 8.45925 | 68228.463 | 96.22 |
| ^1B1u | 2 | 0.5068836 | 13.79300 | 111248.093 | 96.36 |
| ^1B1u | 3 | 0.5891757 | 16.03229 | 129309.121 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2022322 | 5.50302 | 44384.834 | 99.41 |
| ^3B1u | 2 | 0.2503980 | 6.81368 | 54956.002 | 99.35 |
| ^3B1u | 3 | 0.5663912 | 15.41229 | 124308.501 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2924777 | 7.95872 | 64191.427 | 94.22 |
| ^1B2g | 2 | 0.6218957 | 16.92264 | 136490.337 | 95.32 |
| ^1B2g | 3 | 0.7575506 | 20.61400 | 166263.146 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2464519 | 6.70630 | 54089.947 | 98.71 |
| ^3B2g | 2 | 0.6050538 | 16.46435 | 132793.963 | 98.73 |
| ^3B2g | 3 | 0.7436825 | 20.23663 | 163219.445 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2924777 | 7.95872 | 64191.427 | 94.22 |
| ^1B3g | 2 | 0.6218957 | 16.92264 | 136490.337 | 95.32 |
| ^1B3g | 3 | 0.7575506 | 20.61400 | 166263.146 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2464519 | 6.70630 | 54089.947 | 98.71 |
| ^3B3g | 2 | 0.6050538 | 16.46435 | 132793.963 | 98.73 |
| ^3B3g | 3 | 0.7436825 | 20.23663 | 163219.445 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2922217 | 7.95176 | 64135.256 | 97.32 |
| ^1Au | 2 | 0.3108720 | 8.45926 | 68228.510 | 96.22 |
| ^1Au | 3 | 0.7866771 | 21.40657 | 172655.663 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2503975 | 6.81366 | 54955.899 | 99.35 |
| ^3Au | 2 | 0.2851530 | 7.75941 | 62583.841 | 98.97 |
| ^3Au | 3 | 0.7817232 | 21.27177 | 171568.408 | 97.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8535951503
2 ^1Ag -108.8252001933
3 ^1Ag -108.7819601603
1 ^3Ag -108.8861693598
2 ^3Ag -108.7915507655
3 ^3Ag -108.7607725248
1 ^1B3u -108.9562535001
2 ^1B3u -108.8409671064
3 ^1B3u -108.7904230746
1 ^3B3u -109.0338788470
2 ^3B3u -108.8598749375
3 ^3B3u -108.8114378328
1 ^1B2u -108.9562535001
2 ^1B2u -108.8409671064
3 ^1B2u -108.7904230746
1 ^3B2u -109.0338788470
2 ^3B2u -108.8598749375
3 ^3B2u -108.8114378328
1 ^1B1g -108.7819600749
2 ^1B1g -108.7714188053
3 ^1B1g -108.6944247504
1 ^3B1g -108.8249669869
2 ^3B1g -108.7810841937
3 ^3B1g -108.7795879710
1 ^1B1u -109.1181938910
2 ^1B1u -108.9221820325
3 ^1B1u -108.8398899305
1 ^3B1u -109.2268334596
2 ^3B1u -109.1786676737
3 ^3B1u -108.8626744327
1 ^1B2g -109.1365879777
2 ^1B2g -108.8071699029
3 ^1B2g -108.6715150031
1 ^3B2g -109.1826137064
2 ^3B2g -108.8240118222
3 ^3B2g -108.6853831268
1 ^1B3g -109.1365879777
2 ^1B3g -108.8071699029
3 ^1B3g -108.6715150031
1 ^3B3g -109.1826137064
2 ^3B3g -108.8240118222
3 ^3B3g -108.6853831268
1 ^1Au -109.1368439132
2 ^1Au -109.1181936731
3 ^1Au -108.6423885499
1 ^3Au -109.1786681394
2 ^3Au -109.1439126794
3 ^3Au -108.6473424525
Total SCF energy: -108.9361394768
Total RSTAR energy: -109.4290656433
Total CC3 energy: -109.4575835488
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5100940 | 13.88036 | 111952.697 | 3.78 |
| ^1Ag | 2 | 0.5679237 | 15.45399 | 124644.839 | 89.99 |
| ^1Ag | 3 | 0.6068819 | 16.51410 | 133195.174 | 6.61 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5352342 | 14.56446 | 117470.331 | 97.92 |
| ^3Ag | 2 | 0.6228006 | 16.94727 | 136688.938 | 96.87 |
| ^3Ag | 3 | 0.6596797 | 17.95080 | 144782.963 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4513852 | 12.28281 | 99067.590 | 63.03 |
| ^1B3u | 2 | 0.5718307 | 15.56030 | 125502.330 | 94.48 |
| ^1B3u | 3 | 0.6007377 | 16.34690 | 131846.676 | 33.63 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3908161 | 10.63465 | 85774.225 | 95.88 |
| ^3B3u | 2 | 0.5190764 | 14.12479 | 113924.110 | 8.53 |
| ^3B3u | 3 | 0.5546658 | 15.09322 | 121735.072 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4513852 | 12.28281 | 99067.590 | 63.03 |
| ^1B2u | 2 | 0.5718307 | 15.56030 | 125502.330 | 94.48 |
| ^1B2u | 3 | 0.6007377 | 16.34690 | 131846.676 | 33.63 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3908161 | 10.63465 | 85774.225 | 95.88 |
| ^3B2u | 2 | 0.5190764 | 14.12479 | 113924.110 | 8.53 |
| ^3B2u | 3 | 0.5546658 | 15.09322 | 121735.072 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6068769 | 16.51396 | 133194.084 | 3.67 |
| ^1B1g | 2 | 0.6242639 | 16.98709 | 137010.093 | 62.24 |
| ^1B1g | 3 | 0.6348217 | 17.27438 | 139327.257 | 74.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5134851 | 13.97264 | 112696.952 | 1.37 |
| ^3B1g | 2 | 0.5621564 | 15.29705 | 123379.066 | 6.16 |
| ^3B1g | 3 | 0.5890397 | 16.02859 | 129279.275 | 5.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3047086 | 8.29154 | 66875.803 | 95.84 |
| ^1B1u | 2 | 0.4691004 | 12.76487 | 102955.626 | 96.04 |
| ^1B1u | 3 | 0.5804242 | 15.79415 | 127388.385 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2045185 | 5.56523 | 44886.612 | 99.34 |
| ^3B1u | 2 | 0.2495163 | 6.78968 | 54762.491 | 99.29 |
| ^3B1u | 3 | 0.5579092 | 15.18148 | 122446.904 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2893742 | 7.87427 | 63510.299 | 92.65 |
| ^1B2g | 2 | 0.6055248 | 16.47717 | 132897.341 | 93.72 |
| ^1B2g | 3 | 0.7271867 | 19.78776 | 159599.033 | 36.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2442276 | 6.64577 | 53601.767 | 98.41 |
| ^3B2g | 2 | 0.5904811 | 16.06781 | 129595.614 | 98.21 |
| ^3B2g | 3 | 0.6830585 | 18.58697 | 149914.006 | 19.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2893742 | 7.87427 | 63510.299 | 92.65 |
| ^1B3g | 2 | 0.6055248 | 16.47717 | 132897.341 | 93.72 |
| ^1B3g | 3 | 0.7271867 | 19.78776 | 159599.033 | 36.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2442276 | 6.64577 | 53601.767 | 98.41 |
| ^3B3g | 2 | 0.5904811 | 16.06781 | 129595.614 | 98.21 |
| ^3B3g | 3 | 0.6830585 | 18.58697 | 149914.006 | 19.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2876995 | 7.82870 | 63142.732 | 97.24 |
| ^1Au | 2 | 0.3047097 | 8.29157 | 66876.058 | 95.84 |
| ^1Au | 3 | 0.7682076 | 20.90399 | 168602.087 | 87.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2495163 | 6.78968 | 54762.491 | 99.29 |
| ^3Au | 2 | 0.2795918 | 7.60808 | 61363.300 | 98.80 |
| ^3Au | 3 | 0.7050067 | 19.18421 | 154731.075 | 3.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9474895219
2 ^1Ag -108.8896598686
3 ^1Ag -108.8507016785
1 ^3Ag -108.9223493334
2 ^3Ag -108.8347829156
3 ^3Ag -108.7979038236
1 ^1B3u -109.0061983898
2 ^1B3u -108.8857528519
3 ^1B3u -108.8568458855
1 ^3B3u -109.0667674185
2 ^3B3u -108.9385071035
3 ^3B3u -108.9029177425
1 ^1B2u -109.0061983898
2 ^1B2u -108.8857528519
3 ^1B2u -108.8568458855
1 ^3B2u -109.0667674185
2 ^3B2u -108.9385071035
3 ^3B2u -108.9029177425
1 ^1B1g -108.8507066407
2 ^1B1g -108.8333196252
3 ^1B1g -108.8227618502
1 ^3B1g -108.9440984488
2 ^3B1g -108.8954271578
3 ^3B1g -108.8685438246
1 ^1B1u -109.1528749661
2 ^1B1u -108.9884831965
3 ^1B1u -108.8771593558
1 ^3B1u -109.2530650921
2 ^3B1u -109.2080672792
3 ^3B1u -108.8996743962
1 ^1B2g -109.1682093311
2 ^1B2g -108.8520587046
3 ^1B2g -108.7303968439
1 ^3B2g -109.2133559259
2 ^3B2g -108.8671024788
3 ^3B2g -108.7745250711
1 ^1B3g -109.1682093311
2 ^1B3g -108.8520587046
3 ^1B3g -108.7303968439
1 ^3B3g -109.2133559259
2 ^3B3g -108.8671024788
3 ^3B3g -108.7745250711
1 ^1Au -109.1698840892
2 ^1Au -109.1528738061
3 ^1Au -108.6893759074
1 ^3Au -109.2080672780
2 ^3Au -109.1779917789
3 ^3Au -108.7525768919
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 128060.695 61730.263
Date and time (Linux) : Thu Jan 23 16:01:17 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 hours 34 minutes 24 seconds
Total wall time used in DALTON: 17 hours 8 minutes 51 seconds
Date and time (Linux) : Thu Jan 23 16:01:17 2020
Host name : nazare087.cluster
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