loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-19.out

20266 lines
1001 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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) : Fri Jan 24 18:36:37 2020
Host name : nazare051.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.95000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
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: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.077874 0.000000 1.000000 0.000000
IC 7.077874 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71402.65 MHz ( 2.381736 cm-1)
@ Nuclear repulsion energy : 25.789473684211 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 2.42 seconds
Total CPU time used in HERMIT: 2.61 seconds
Total wall time used in HERMIT: 0.66 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
-15.723382 -1.394222 -0.453891
Huckel EHT eigenvalues for symmetry : 2
-0.667020
Huckel EHT eigenvalues for symmetry : 3
-0.667020
Huckel EHT eigenvalues for symmetry : 5
-15.705435 -0.804733 -0.195938
Huckel EHT eigenvalues for symmetry : 6
-0.350380
Huckel EHT eigenvalues for symmetry : 7
-0.350380
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 18:36:38 2020
Host name : nazare051.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -108.549882992 3.55D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005070
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.958441992 7.70D-01 -4.09D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.987318
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.978677821 1.35D-01 -2.02D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995582
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.980079637 2.99D-02 -1.40D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995004
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.980162629 4.04D-03 -8.30D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995240
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.980164492 4.01D-04 -1.86D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995228
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.980164507 4.65D-05 -1.45D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995233
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.980164507 7.94D-06 -2.49D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995232
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.980164507 8.50D-07 -8.24D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.980164507243 8.50D-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 -15.64851501 -1.53854683 -0.64187438 0.28796403 0.39181508
0.76704591 1.08020397 1.24254901 1.65188132 2.53341688
2.65054054 3.02431699 3.04787902 3.41466137 4.85349150
6.66247433 6.87909462 7.11492197 7.24719005 8.71994659
8.82518509 9.01753523 9.05775951
2 B3u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636
2.73280089 3.14594715 3.70038245 6.69704557 7.37106860
8.64851831 8.70335090 8.80305977 10.62920989 11.89023504
25.92545109
3 B2u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636
2.73280089 3.14594715 3.70038245 6.69704557 7.37106860
8.64851831 8.70335090 8.80305977 10.62920989 11.89023504
25.92545109
4 B1g 0.76704591 2.53341688 3.02431699 6.87909462 7.24719005
8.82518509 9.01753523 10.45525714
5 B1u -15.64201615 -0.74764545 0.28155048 0.59416352 0.95328659
1.15116921 1.33106612 1.72106335 2.64473694 3.08076813
3.34336097 3.56764713 3.85326105 4.65535127 6.33760040
7.10682244 7.43569623 8.42923054 8.89840218 9.55008161
9.58998262 10.85451801
6 B2g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159
3.00093696 3.44927829 5.15626129 7.68850003 8.45604929
8.84888123 8.96465234 10.06483419 13.25230779 19.11336966
26.91474335
7 B3g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159
3.00093696 3.44927829 5.15626129 7.68850003 8.45604929
8.84888123 8.96465234 10.06483419 13.25230779 19.11336966
26.91474335
8 Au 1.15116921 3.08076813 3.85326105 7.43569623 8.42923054
9.58998262 10.85451801 12.36275779
E(LUMO) : 0.19487563 au (symmetry 7)
- E(HOMO) : -0.64187438 au (symmetry 1)
------------------------------------------
gap : 0.83675001 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.557 0.298
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.980164507243
@ Nuclear repulsion: 25.789473684211
@ Electronic energy: -134.769638191453
@ Final gradient norm: 0.000000850486
Date and time (Linux) : Fri Jan 24 18:36:38 2020
Host name : nazare051.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0139 0.0030 0.0902 -0.0055 0.0000 0.1506
2 N :s 0.0103 0.6691 0.2272 0.1049 0.0143 -0.0000 0.9438
3 N :s 0.0002 0.0059 -0.0287 -0.8332 0.3697 0.0000 -2.1252
4 N :s -0.0045 -0.1121 0.0625 -0.1736 0.2020 -0.0000 0.7816
5 N :s -0.0037 -0.1412 0.2166 3.1500 -0.4270 -0.0000 3.2492
6 N :pz -0.0089 -0.4069 0.7156 -0.1725 -0.1629 -0.0000 -0.1175
7 N :pz 0.0038 0.0052 -0.0025 0.2221 0.4654 -0.0000 -0.1461
8 N :pz 0.0043 0.1381 -0.1226 -0.9406 -2.3353 0.0000 1.4846
9 N :pz 0.0021 0.0880 -0.0760 0.1101 2.0133 0.0000 -1.5501
10 N :dxx -0.0006 -0.0008 0.0015 -0.0310 0.0067 -0.0791 -0.0678
11 N :dyy -0.0006 -0.0008 0.0015 -0.0310 0.0067 0.0791 -0.0678
12 N :dzz -0.0007 0.0061 -0.0035 -0.0235 -0.0073 -0.0000 0.0109
13 N :dxx -0.0001 -0.0077 0.0048 -0.0491 -0.0042 0.3473 -0.0883
14 N :dyy -0.0001 -0.0077 0.0048 -0.0491 -0.0042 -0.3473 -0.0883
15 N :dzz 0.0023 0.0170 -0.0194 -0.1095 0.1249 0.0000 -0.4655
16 N :dxx 0.0001 -0.0006 -0.0108 -0.5914 0.2166 -0.3219 -1.2932
17 N :dyy 0.0001 -0.0006 -0.0108 -0.5914 0.2166 0.3219 -1.2932
18 N :dzz 0.0002 0.0062 -0.0144 -0.5805 -0.0799 0.0000 -0.1859
19 N :fxxz -0.0001 -0.0002 -0.0004 0.0075 0.0147 0.0023 -0.0044
20 N :fyyz -0.0001 -0.0002 -0.0004 0.0075 0.0147 -0.0023 -0.0044
21 N :fzzz -0.0002 -0.0023 0.0015 0.0063 0.0113 -0.0000 -0.0022
22 N :fxxz -0.0000 -0.0045 0.0040 0.1029 0.2319 -0.0016 -0.0911
23 N :fyyz -0.0000 -0.0045 0.0040 0.1029 0.2319 0.0016 -0.0911
24 N :fzzz -0.0002 -0.0067 0.0053 0.0962 0.2945 -0.0000 -0.2734
25 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 -0.0332 -0.0253
26 N :g500 -0.0001 0.0008 -0.0006 -0.0196 0.0086 -0.0000 -0.0505
27 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 -0.0344 -0.0211
28 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 0.0332 -0.0253
29 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 0.0344 -0.0211
30 N :g500 -0.0002 0.0000 0.0003 -0.0031 -0.0085 -0.0000 0.0239
Orbital 8 9 10 11 12 13
1 N :s 0.1735 -0.0745 0.0000 0.1847 -0.0000 0.3695
2 N :s 0.9995 -0.3401 0.0000 0.4505 -0.0000 0.8841
3 N :s -0.8816 -0.3330 -0.0000 -4.8759 -0.0000 -3.3333
4 N :s 2.2827 -3.7652 0.0000 5.1363 0.0000 6.6517
5 N :s 1.7444 0.9076 0.0000 2.3985 0.0000 1.9596
6 N :pz 0.5172 0.3514 -0.0000 0.0521 0.0000 -0.3382
7 N :pz 0.6304 3.6445 0.0000 -0.3485 0.0000 0.2025
8 N :pz -3.4049 -13.7852 0.0000 3.4308 -0.0000 -2.0163
9 N :pz 1.2620 -0.4454 -0.0000 -1.3620 0.0000 0.7181
10 N :dxx -0.0377 -0.0014 0.1301 -0.1020 0.1419 -0.1300
11 N :dyy -0.0377 -0.0014 -0.1301 -0.1020 -0.1419 -0.1300
12 N :dzz -0.0868 0.1292 0.0000 0.0206 -0.0000 -0.1921
13 N :dxx -0.1094 0.1444 -0.8571 -0.1209 -0.9896 -0.3655
14 N :dyy -0.1094 0.1444 0.8571 -0.1209 0.9896 -0.3655
15 N :dzz 0.1572 -0.9678 -0.0000 -1.3861 -0.0000 0.2884
16 N :dxx -0.4387 -0.5507 0.2223 -1.3393 0.1816 -0.8321
17 N :dyy -0.4387 -0.5507 -0.2223 -1.3393 -0.1816 -0.8321
18 N :dzz -1.5852 2.2406 -0.0000 0.0838 0.0000 -1.7535
19 N :fxxz 0.0233 0.0696 -0.0200 -0.0231 0.0293 0.0273
20 N :fyyz 0.0233 0.0696 0.0200 -0.0231 -0.0293 0.0273
21 N :fzzz 0.0148 0.0870 0.0000 -0.0028 0.0000 0.0142
22 N :fxxz 0.3279 1.5662 0.2209 -0.3141 -0.2477 0.2652
23 N :fyyz 0.3279 1.5662 -0.2209 -0.3141 0.2477 0.2652
24 N :fzzz 0.4922 1.2900 -0.0000 -0.8535 0.0000 0.5753
25 N :g500 -0.0088 -0.0109 0.0632 -0.0506 0.0673 -0.0342
26 N :g500 -0.0177 -0.0218 0.0000 -0.1011 0.0000 -0.0684
27 N :g500 -0.0359 0.0505 0.0690 -0.0272 0.0602 -0.1052
28 N :g500 -0.0088 -0.0109 -0.0632 -0.0506 -0.0673 -0.0342
29 N :g500 -0.0359 0.0505 -0.0690 -0.0272 -0.0602 -0.1052
30 N :g500 -0.0416 0.1117 0.0000 0.0776 0.0000 -0.1004
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6551 -0.2675 0.0104 0.7175 0.0000 0.2454 -0.6961
2 N :px -0.0129 0.7299 -0.5378 2.1275 -0.0000 0.4282 2.0131
3 N :px -0.0326 -3.1927 2.4931 -8.7607 0.0000 -1.7873 -8.9043
4 N :px -0.0517 1.0982 -0.3669 0.7373 -0.0000 0.0997 0.7815
5 N :dxz -0.0080 0.0113 0.1624 0.0502 0.0000 -0.2868 0.0183
6 N :dxz -0.0306 -0.0116 -0.7326 -0.3084 -0.0000 2.2413 -0.0472
7 N :dxz -0.0268 0.0156 0.8975 0.1625 0.0000 -0.7656 0.0766
8 N :fxxx 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732
9 N :fxyy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732
10 N :fxzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867
11 N :fxxx -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284
12 N :fxyy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284
13 N :fxzz 0.0047 0.3451 -0.2747 1.0044 -0.0000 0.2459 1.1750
14 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077
15 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077
16 N :g500 -0.0006 0.0032 0.0746 0.0256 0.0000 -0.1709 0.0081
Orbital 8 9 10 11
1 N :px 0.2225 -0.0000 -0.8961 -3.3921
2 N :px 0.6346 0.0000 0.5143 0.5842
3 N :px -0.8492 0.0000 -0.6083 4.3161
4 N :px -0.0709 0.0000 0.2958 0.6563
5 N :dxz 0.0976 0.0000 -1.3251 0.9184
6 N :dxz -0.7746 -0.0000 5.4021 -4.0461
7 N :dxz 0.6580 0.0000 -0.6281 0.5316
8 N :fxxx -0.0087 0.0154 -0.0244 0.0746
9 N :fxyy -0.0087 -0.0463 -0.0244 0.0746
10 N :fxzz 0.0811 -0.0000 0.1258 0.3763
11 N :fxxx 0.2998 -0.0255 0.1205 -0.3354
12 N :fxyy 0.2998 0.0766 0.1205 -0.3354
13 N :fxzz -0.6260 -0.0000 0.1583 -0.7064
14 N :g500 0.0316 -0.1266 -0.4267 0.3568
15 N :g500 0.0316 0.3798 -0.4267 0.3568
16 N :g500 0.0501 0.0000 -0.6847 0.4858
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6551 -0.2675 0.0104 0.7175 -0.0000 0.2454 -0.6961
2 N :py -0.0129 0.7299 -0.5378 2.1275 0.0000 0.4282 2.0131
3 N :py -0.0326 -3.1927 2.4931 -8.7607 -0.0000 -1.7873 -8.9043
4 N :py -0.0517 1.0982 -0.3669 0.7373 0.0000 0.0997 0.7815
5 N :dyz -0.0080 0.0113 0.1624 0.0502 -0.0000 -0.2868 0.0183
6 N :dyz -0.0306 -0.0116 -0.7326 -0.3084 0.0000 2.2413 -0.0472
7 N :dyz -0.0268 0.0156 0.8975 0.1625 -0.0000 -0.7656 0.0766
8 N :fxxy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732
9 N :fyyy 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732
10 N :fyzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867
11 N :fxxy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284
12 N :fyyy -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284
13 N :fyzz 0.0047 0.3451 -0.2747 1.0044 0.0000 0.2459 1.1750
14 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077
15 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077
16 N :g500 -0.0006 0.0032 0.0746 0.0256 -0.0000 -0.1709 0.0081
Orbital 8 9 10 11
1 N :py 0.2225 -0.0000 -0.8961 -3.3921
2 N :py 0.6346 0.0000 0.5143 0.5842
3 N :py -0.8492 0.0000 -0.6083 4.3161
4 N :py -0.0709 0.0000 0.2958 0.6563
5 N :dyz 0.0976 0.0000 -1.3251 0.9184
6 N :dyz -0.7746 -0.0000 5.4021 -4.0461
7 N :dyz 0.6580 0.0000 -0.6281 0.5316
8 N :fxxy -0.0087 -0.0463 -0.0244 0.0746
9 N :fyyy -0.0087 0.0154 -0.0244 0.0746
10 N :fyzz 0.0811 -0.0000 0.1258 0.3763
11 N :fxxy 0.2998 0.0766 0.1205 -0.3354
12 N :fyyy 0.2998 -0.0255 0.1205 -0.3354
13 N :fyzz -0.6260 -0.0000 0.1583 -0.7064
14 N :g500 0.0316 0.3798 -0.4267 0.3568
15 N :g500 0.0316 -0.1266 -0.4267 0.3568
16 N :g500 0.0501 0.0000 -0.6847 0.4858
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1583 0.2603 -0.2839 -0.0000 0.4771 2.5709 0.0700
2 N :dxy -0.6945 -1.7142 1.9791 0.0000 -2.1264 -9.8493 -0.1546
3 N :dxy 0.6438 0.4447 -0.3632 -0.0000 0.2155 0.7063 0.0234
4 N :fxyz -0.0047 -0.0400 -0.0586 -0.0000 -0.3296 0.0252 0.7688
5 N :fxyz 0.0032 0.4418 0.4954 0.0000 0.1595 -0.0772 -0.3666
6 N :g500 0.0663 0.1265 -0.1345 -0.1968 0.1494 1.0261 -0.0484
7 N :g500 0.0663 0.1265 -0.1345 0.1968 0.1494 1.0261 -0.0484
8 N :g500 0.0688 0.1380 -0.1204 -0.0000 0.5406 0.9249 0.2645
Orbital 8
1 N :dxy -2.0393
2 N :dxy 12.9014
3 N :dxy -0.6524
4 N :fxyz -0.0778
5 N :fxyz 0.0643
6 N :g500 -1.4480
7 N :g500 -1.4480
8 N :g500 -1.4147
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7091 -0.0027 -0.0036 0.0977 -0.0113 -0.0000 0.1281
2 N :s 0.0084 0.6108 -0.2356 0.2780 0.3556 -0.0000 0.5792
3 N :s 0.0010 0.0045 0.0075 -1.3611 0.2646 0.0000 -1.9135
4 N :s -0.0017 0.0449 -6.1226 -4.2398 -12.6161 0.0000 -12.2964
5 N :s -0.0046 0.0165 -10.3434 29.5109 -14.5923 -0.0000 15.6147
6 N :pz -0.0073 0.3498 -0.0730 -0.1314 -0.1525 -0.0000 0.7970
7 N :pz 0.0043 0.0027 -0.6962 -0.3525 -1.3673 0.0000 -1.5620
8 N :pz -0.0001 -0.0710 7.3482 1.8895 15.0422 -0.0000 14.0861
9 N :pz 0.0020 -0.0169 4.7609 -7.5889 5.3814 0.0000 -2.7478
10 N :dxx -0.0006 0.0020 0.0012 -0.0383 0.0169 0.0764 -0.0539
11 N :dyy -0.0006 0.0020 0.0012 -0.0383 0.0169 -0.0764 -0.0539
12 N :dzz -0.0006 0.0009 0.0052 -0.0257 0.0033 0.0000 -0.0122
13 N :dxx 0.0002 0.0004 0.0267 -0.0702 0.0837 -0.3473 -0.0671
14 N :dyy 0.0002 0.0004 0.0267 -0.0702 0.0837 0.3473 -0.0671
15 N :dzz 0.0013 -0.0024 -0.2757 -0.2546 -0.5473 0.0000 -0.7813
16 N :dxx 0.0004 0.0083 -0.0315 -1.6507 0.2038 0.6268 -2.1221
17 N :dyy 0.0004 0.0083 -0.0315 -1.6507 0.2038 -0.6268 -2.1221
18 N :dzz 0.0006 0.0070 -1.4058 -1.6118 -2.9005 0.0000 -3.7533
19 N :fxxz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 0.0056 -0.0349
20 N :fyyz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 -0.0056 -0.0349
21 N :fzzz -0.0001 0.0002 0.0095 0.0067 0.0183 0.0000 0.0227
22 N :fxxz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 -0.0561 -0.8477
23 N :fyyz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 0.0561 -0.8477
24 N :fzzz 0.0002 0.0042 -0.2543 -0.1381 -0.4917 0.0000 -0.5937
25 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 0.0304 -0.0178
26 N :g500 -0.0002 0.0006 0.0035 -0.0287 0.0140 0.0000 -0.0355
27 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 0.0393 -0.0135
28 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 -0.0304 -0.0178
29 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 -0.0393 -0.0135
30 N :g500 -0.0002 0.0004 -0.0079 -0.0080 -0.0171 0.0000 -0.0214
Orbital 8 9 10 11 12
1 N :s -0.1863 -0.0542 0.0000 -0.3500 -0.0538
2 N :s -1.3123 -0.1719 0.0000 -0.6614 -0.2430
3 N :s 2.6307 1.2309 -0.0000 7.4937 1.3212
4 N :s -14.4644 30.3773 -0.0000 -16.2470 -1.2524
5 N :s -25.5086 3.2612 0.0000 -21.8980 4.4439
6 N :pz 0.5877 0.9018 0.0000 -0.2985 -0.0653
7 N :pz -0.9582 4.7728 -0.0000 0.4998 -0.1125
8 N :pz 14.5545 -42.0744 0.0000 4.1308 -2.3730
9 N :pz 6.7580 -2.7544 -0.0000 4.9513 -1.1253
10 N :dxx 0.0634 0.0203 -0.1172 0.1747 -0.0043
11 N :dyy 0.0634 0.0203 0.1172 0.1747 -0.0043
12 N :dzz 0.0579 -0.0105 0.0000 0.1284 0.0878
13 N :dxx 0.2053 -0.1127 0.8852 0.5327 0.2431
14 N :dyy 0.2053 -0.1127 -0.8852 0.5327 0.2431
15 N :dzz -0.1621 1.8503 -0.0000 0.8145 -0.0659
16 N :dxx 2.0047 1.2646 -0.5844 3.0016 -0.3784
17 N :dyy 2.0047 1.2646 0.5844 3.0016 -0.3784
18 N :dzz -1.4018 6.5879 -0.0000 1.1427 0.3132
19 N :fxxz -0.0179 0.0963 -0.0235 0.0106 -0.0148
20 N :fyyz -0.0179 0.0963 0.0235 0.0106 -0.0148
21 N :fzzz 0.0077 -0.0602 0.0000 -0.0061 0.0287
22 N :fxxz -0.6263 2.6109 0.4120 0.1980 0.8343
23 N :fyyz -0.6263 2.6109 -0.4120 0.1980 0.8343
24 N :fzzz -0.3362 1.7428 -0.0000 0.2940 -0.0285
25 N :g500 0.0289 0.0026 -0.0541 0.0703 -0.0044
26 N :g500 0.0578 0.0052 -0.0000 0.1406 -0.0087
27 N :g500 0.0422 -0.0158 -0.0922 0.0952 0.0155
28 N :g500 0.0289 0.0026 0.0541 0.0703 -0.0044
29 N :g500 0.0422 -0.0158 0.0922 0.0952 0.0155
30 N :g500 -0.0039 0.0515 -0.0000 0.0320 0.0473
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919
2 N :px 0.1864 0.8680 0.1505 -4.0527 -1.0428 -0.0000 3.5101
3 N :px -0.7235 -3.4445 2.0469 19.1176 0.3016 0.0000 -17.7602
4 N :px 0.9976 2.5527 2.0170 -0.5332 -1.6843 -0.0000 0.5858
5 N :dxz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494
6 N :dxz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053
7 N :dxz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 -0.0000 2.6215
8 N :fxxx 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970
9 N :fxyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970
10 N :fxzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699
11 N :fxxx 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486
12 N :fxyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486
13 N :fxzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 -0.0000 1.1508
14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215
15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215
16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955
Orbital 8 9 10
1 N :px -0.3186 -1.8704 -0.0000
2 N :px -0.7371 -0.1881 -0.0000
3 N :px -1.2009 0.8919 0.0000
4 N :px -0.7887 -0.1684 -0.0000
5 N :dxz 0.3310 0.2524 0.0000
6 N :dxz 0.4468 -0.0865 0.0000
7 N :dxz 2.2421 1.3938 -0.0000
8 N :fxxx -0.0267 0.0048 0.0177
9 N :fxyy -0.0267 0.0048 -0.0531
10 N :fxzz -0.0253 -0.0981 -0.0000
11 N :fxxx -0.1419 -0.1931 -0.0612
12 N :fxyy -0.1419 -0.1931 0.1837
13 N :fxzz -1.5227 -1.0805 -0.0000
14 N :g500 0.1863 -0.0299 0.1820
15 N :g500 0.1863 -0.0299 -0.5459
16 N :g500 0.2571 0.4977 0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919
2 N :py 0.1864 0.8680 0.1505 -4.0527 -1.0428 0.0000 3.5101
3 N :py -0.7235 -3.4445 2.0469 19.1176 0.3016 -0.0000 -17.7602
4 N :py 0.9976 2.5527 2.0170 -0.5332 -1.6843 0.0000 0.5858
5 N :dyz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494
6 N :dyz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053
7 N :dyz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 0.0000 2.6215
8 N :fxxy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970
9 N :fyyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970
10 N :fyzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699
11 N :fxxy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486
12 N :fyyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486
13 N :fyzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 0.0000 1.1508
14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215
15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215
16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955
Orbital 8 9 10
1 N :py -0.3186 -1.8704 -0.0000
2 N :py -0.7371 -0.1881 -0.0000
3 N :py -1.2009 0.8919 0.0000
4 N :py -0.7887 -0.1684 0.0000
5 N :dyz 0.3310 0.2524 -0.0000
6 N :dyz 0.4468 -0.0865 0.0000
7 N :dyz 2.2421 1.3938 -0.0000
8 N :fxxy -0.0267 0.0048 -0.0531
9 N :fyyy -0.0267 0.0048 0.0177
10 N :fyzz -0.0253 -0.0981 -0.0000
11 N :fxxy -0.1419 -0.1931 0.1837
12 N :fyyy -0.1419 -0.1931 -0.0612
13 N :fyzz -1.5227 -1.0805 -0.0000
14 N :g500 0.1863 -0.0299 -0.5459
15 N :g500 0.1863 -0.0299 0.1820
16 N :g500 0.2571 0.4977 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1528 -0.2345 0.0612 0.0000 0.9637 0.7771 -0.4718
2 N :dxy -0.6945 1.7705 -0.9443 -0.0000 -3.3338 -0.5425 3.9880
3 N :dxy 1.2536 -1.1689 -0.4280 0.0000 0.8808 0.0274 -0.3528
4 N :fxyz 0.0112 -0.0470 -0.0808 -0.0000 0.3698 -0.4852 0.7003
5 N :fxyz -0.1122 0.8239 1.3606 0.0000 -1.0708 0.5142 0.3837
6 N :g500 0.0608 -0.1082 0.0197 0.2124 0.2955 -0.0217 -0.4307
7 N :g500 0.0608 -0.1082 0.0197 -0.2124 0.2955 -0.0217 -0.4307
8 N :g500 0.0787 -0.1843 -0.0209 0.0000 0.9610 -0.0403 -1.0795
Orbital 8
1 N :dxy -3.7078
2 N :dxy 18.7162
3 N :dxy -1.1186
4 N :fxyz -0.0414
5 N :fxyz -0.7488
6 N :g500 -1.9917
7 N :g500 -1.9917
8 N :g500 -1.6212
Total CPU time used in SIRIUS : 0.61 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Fri Jan 24 18:36:38 2020
Host name : nazare051.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6485
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6420
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.3591896421329608
Iter. 1: Coupled cluster CC2 energy : -109.3590080136859797
Iter. 2: Coupled cluster CC2 energy : -109.3632268767415923
Iter. 3: Coupled cluster CC2 energy : -109.3638535758547050
Iter. 4: Coupled cluster CC2 energy : -109.3637913509638793
Iter. 5: Coupled cluster CC2 energy : -109.3637886295024657
Iter. 6: Coupled cluster CC2 energy : -109.3637905591867394
Iter. 7: Coupled cluster CC2 energy : -109.3637905166382751
Iter. 8: Coupled cluster CC2 energy : -109.3637904734512318
Iter. 9: Coupled cluster CC2 energy : -109.3637904734783888
CC2 energy converged to within 0.10D-07 is -109.363790473478
Final 2-norm of the CC vector function: 4.70016195D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9801645072
Total MP2 energy: -109.3591896421
Total CC2 energy: -109.3637904735
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5972026792 16.2507115536
2 0.6851202757 18.6430710511
3 0.7143519550 19.4385055098
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.766587794327179
@@ 1 2 -108.678670197817240
@@ 1 3 -108.649438518436668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8643 %
Double Excitation Contribution : 5.1357 %
||T1||/||T2|| : 4.2978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.957195 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.050807 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.089819 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.049444 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.089819 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.049444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1689 %
Double Excitation Contribution : 3.8311 %
||T1||/||T2|| : 5.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.720118 |
| 2 2 | 1 1 | 55 | | -0.300812 |
| 3 3 | 1 1 | 70 | | -0.300812 |
| 5 5 | 1 1 | 85 | | 0.491287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.048499 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.044158 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.053564 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.053564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8179 %
Double Excitation Contribution : 7.1821 %
||T1||/||T2|| : 3.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.565638 |
| 5 5 | 1 1 | 85 | | -0.769436 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.103543 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.103543 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.071613 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.071613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192684
Printed all double excitations greater than 0.053599
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5550285270 15.1030944946
2 0.6604809822 17.9726017713
3 0.6962606762 18.9462167709
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.808761946517606
@@ 1 2 -108.703309491232602
@@ 1 3 -108.667529797260201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5668 %
Double Excitation Contribution (+/-): 0.4888 % / 0.9444 %
||T1||/||T2|| : 8.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.960529 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.029222 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.029222 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.040383 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.040383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7149 %
Double Excitation Contribution (+/-): 0.3753 % / 0.9099 %
||T1||/||T2|| : 8.7643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.752568 |
| 5 5 | 1 1 | 85 | | -0.620361 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.025175 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.025175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7100 %
Double Excitation Contribution (+/-): 0.4595 % / 0.8306 %
||T1||/||T2|| : 8.7474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.361662 |
| 2 2 | 1 1 | 55 | | 0.605789 |
| 3 3 | 1 1 | 70 | | 0.605789 |
| 5 5 | 1 1 | 85 | | 0.270230 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025645 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025526 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022716
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5407153878 14.7136141643
2 0.6340893705 17.2544494843
3 0.6669563373 18.1488051446
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.823075085727254
@@ 2 2 -108.729701102970381
@@ 2 3 -108.696834136212829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0094 %
Double Excitation Contribution : 5.9906 %
||T1||/||T2|| : 3.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.942981 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.098198 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.052416 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124138 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.048952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2008 %
Double Excitation Contribution : 4.7992 %
||T1||/||T2|| : 4.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.957167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.064469 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084324 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046673 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.083382 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7744 %
Double Excitation Contribution : 3.2256 %
||T1||/||T2|| : 5.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.960353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.067051 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035920
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4456586513 12.1269887881
2 0.6202190238 16.8770181499
3 0.6590505045 17.9336764917
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.918131822138065
@@ 2 2 -108.743571449716057
@@ 2 3 -108.704739968977620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.3326 % / 0.9560 %
||T1||/||T2|| : 8.7523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.949952 |
| 6 5 | 2 1 | 67 | | -0.271625 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.031461 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043581 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023805 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.031486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5335 %
Double Excitation Contribution (+/-): 0.4715 % / 0.9950 %
||T1||/||T2|| : 8.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.415293 |
| 2 1 | 1 2 | 16 | | 0.888799 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.032912 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.027512 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038498 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8428 %
Double Excitation Contribution (+/-): 0.3176 % / 0.8396 %
||T1||/||T2|| : 9.2420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.879597 |
| 2 1 | 1 2 | 16 | | -0.423092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.021552 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021515
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5407153878 14.7136141643
2 0.6340893705 17.2544494843
3 0.6669563373 18.1488051446
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.823075085727254
@@ 3 2 -108.729701102970594
@@ 3 3 -108.696834136212829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0094 %
Double Excitation Contribution : 5.9906 %
||T1||/||T2|| : 3.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.942981 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124138 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056841 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.098198 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.052416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.048952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2008 %
Double Excitation Contribution : 4.7992 %
||T1||/||T2|| : 4.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.957167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.064469 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.083382 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046851 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084324 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7744 %
Double Excitation Contribution : 3.2256 %
||T1||/||T2|| : 5.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.960353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050392 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.067051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035920
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4456586513 12.1269887881
2 0.6202190238 16.8770181499
3 0.6590505045 17.9336764917
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.918131822138051
@@ 3 2 -108.743571449716228
@@ 3 3 -108.704739968977648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.3326 % / 0.9560 %
||T1||/||T2|| : 8.7523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.949952 |
| 7 5 | 2 1 | 67 | | -0.271625 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.031486 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043581 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023805 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.031461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5335 %
Double Excitation Contribution (+/-): 0.4715 % / 0.9950 %
||T1||/||T2|| : 8.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.415293 |
| 3 1 | 1 2 | 16 | | 0.888799 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.032912 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.027512 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039173 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8428 %
Double Excitation Contribution (+/-): 0.3176 % / 0.8396 %
||T1||/||T2|| : 9.2420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.879597 |
| 3 1 | 1 2 | 16 | | -0.423092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022794 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.021552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021515
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7186600570 19.5557349265
2 0.7234633159 19.6864382521
3 0.9761415152 26.5621618122
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.645130416510753
@@ 4 2 -108.640327157530066
@@ 4 3 -108.387648958322117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9460 %
Double Excitation Contribution : 3.0540 %
||T1||/||T2|| : 5.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.692953 |
| 3 2 | 1 1 | 17 | | 0.692953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042833 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040910 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040910 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0900 %
Double Excitation Contribution : 2.9100 %
||T1||/||T2|| : 5.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.693556 |
| 3 2 | 1 1 | 17 | | -0.693556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.038079 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.038079 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038079 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3350 %
Double Excitation Contribution : 4.6650 %
||T1||/||T2|| : 4.5206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.975011 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.047329 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.045680 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.080389 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.045043 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.080389 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.045043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043197
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7110922511 19.3498044540
2 0.7241540073 19.7052329187
3 0.9677443965 26.3336645897
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.652698222357117
@@ 4 2 -108.639636466220608
@@ 4 3 -108.396046076997919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1136 %
Double Excitation Contribution (+/-): 0.2287 % / 0.6577 %
||T1||/||T2|| : 10.5745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.699567 |
| 3 2 | 1 1 | 17 | | 0.699567 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003856 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.003856 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006141 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004074 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004749 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006636 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005027 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004247 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004878 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009250 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.005291 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008920 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.004092 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004749 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006636 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004247 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005027 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006141 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004074 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004387 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007490 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008819 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007490 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004387 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006839 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.009570 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004878 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009250 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008920 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.005291 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.004092 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006839 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009570 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005216 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006830 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004557 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017490 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.005606 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008829 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016521 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.003813 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010844 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009383 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.009579 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.013981 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009058 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009894 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007887 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009066 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.009333 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.012355 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004546 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005194 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005172 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.008479 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004635 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004365 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005216 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006830 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004557 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016521 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009383 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.003813 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.009579 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.013981 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009058 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009894 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017490 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.005606 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008829 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007887 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009066 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009333 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.012355 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004546 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005194 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005172 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.008479 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004635 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004365 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010844 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004394 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008850 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.004023 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.003835 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004394 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008850 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.004023 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.003835 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007582 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011369 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005294 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.004481 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.003975 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.009284 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004539 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009284 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004539 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007582 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011369 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005294 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004481 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.003975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.003766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0256 %
Double Excitation Contribution (+/-): 0.2389 % / 0.7356 %
||T1||/||T2|| : 10.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.700493 |
| 3 2 | 1 1 | 17 | | -0.700493 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.020221 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5511 %
Double Excitation Contribution (+/-): 0.4216 % / 1.0273 %
||T1||/||T2|| : 8.2473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.988857 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.029423 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.029423 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.040039 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.040039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024074
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4708722654 12.8130861271
2 0.5948461471 16.1865870541
3 0.6260403791 17.0354252868
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.892918208096404
@@ 5 2 -108.768944326394788
@@ 5 3 -108.737750094372075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution : 2.2183 %
||T1||/||T2|| : 6.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.675451 |
| 7 3 | 1 1 | 73 | | 0.675451 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032467 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7898 %
Double Excitation Contribution : 4.2102 %
||T1||/||T2|| : 4.7699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.277234 |
| 5 1 | 1 2 | 29 | | 0.808731 |
| 6 2 | 1 1 | 57 | | 0.324340 |
| 7 3 | 1 1 | 73 | | 0.324340 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.049089 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053969 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.060648 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.043264 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.060648 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.043264 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.042544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0727 %
Double Excitation Contribution : 4.9273 %
||T1||/||T2|| : 4.3926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.529651 |
| 5 1 | 1 2 | 29 | | 0.485788 |
| 6 2 | 1 1 | 57 | | -0.450528 |
| 7 3 | 1 1 | 73 | | -0.450528 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.064836 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.058413 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.058413 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.064836 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.053249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044395
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3771309280 10.2622545785
2 0.4171057585 11.3500250515
3 0.5821949594 15.8423307249
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.986659545504949
@@ 5 2 -108.946684714948944
@@ 5 3 -108.781595514096011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5101 %
Double Excitation Contribution (+/-): 0.1517 % / 0.3382 %
||T1||/||T2|| : 14.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.661195 |
| 6 2 | 2 1 | 58 | | -0.230911 |
| 7 3 | 1 1 | 73 | | 0.661195 |
| 7 3 | 2 1 | 74 | | -0.230911 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.002955 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.002955 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010342 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007172 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008417 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006477 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003245 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.002953 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004030 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003198 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003208 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.005369 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.002987 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003818 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003021 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.003010 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003198 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003208 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.002987 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003818 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003021 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005369 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008417 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008144 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006477 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005699 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.002848 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.002953 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005278 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003492 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003165 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.002803 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003117 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005505 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010342 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007172 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003010 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003245 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004030 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003133 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003001 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003133 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003001 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003034 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003281 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.002902 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003466 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005535 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003061 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005535 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003061 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007168 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004758 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.002924 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007168 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.004758 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.002924 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004158 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003498 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.002875 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.003430 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003064 |
| 6 1 1 2 | 12 6 2 1 | 28 36 | (+) 15813 | 0.002855 |
| 6 1 1 2 | 15 6 2 1 | 31 36 | (+) 15816 | 0.002920 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004306 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006221 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003022 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007054 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.002963 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004962 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007054 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004962 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006135 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003566 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003070 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003034 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003281 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.002902 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003466 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007168 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004758 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003061 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005535 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003061 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.002924 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007168 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004758 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.002924 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004158 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003498 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005535 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007054 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004962 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003064 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006135 |
| 7 1 1 3 | 12 6 1 1 | 12 44 | (+) 23184 | 0.002855 |
| 7 1 1 3 | 15 6 1 1 | 15 44 | (+) 23187 | 0.002920 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003566 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004306 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006221 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003022 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007054 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.002963 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004962 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.002875 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003430 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003070 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003198 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003198 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008144 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005505 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005699 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.002848 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005278 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003492 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003165 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.002803 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.002800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4819 %
Double Excitation Contribution (+/-): 0.1276 % / 0.3905 %
||T1||/||T2|| : 13.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.669494 |
| 6 2 | 2 1 | 58 | | 0.211942 |
| 7 3 | 1 1 | 73 | | 0.669494 |
| 7 3 | 2 1 | 74 | | -0.211942 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010724 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007388 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009891 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.006447 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.002890 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004033 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006820 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003257 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006075 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003219 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003613 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004070 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003629 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003313 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003823 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003292 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003267 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003287 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004683 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003097 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004265 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003082 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.002899 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.002904 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003254 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003292 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003267 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003097 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004265 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003082 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.002899 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003287 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004683 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.002904 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007620 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003800 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009891 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006768 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006820 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003564 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003257 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006075 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003219 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004070 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003629 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003313 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003823 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.006447 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010724 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007388 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003254 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.002890 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004033 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003613 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | -0.003108 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003366 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.002950 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.003524 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005244 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003025 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007159 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004862 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.002918 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004048 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003498 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004316 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003675 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.004153 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003244 |
| 6 1 1 2 | 12 6 2 1 | 28 36 | (+) 15813 | -0.002929 |
| 6 1 1 2 | 15 6 2 1 | 31 36 | (+) 15816 | -0.002901 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.003736 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004550 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006771 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003257 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.002920 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.006731 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.002911 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003125 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004843 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003013 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003046 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003108 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003366 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.002950 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003524 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004048 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003498 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005244 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003025 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007159 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004862 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.002918 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004316 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003675 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003013 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003244 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.003736 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.002920 |
| 7 1 1 3 | 12 6 1 1 | 12 44 | (+) 23184 | 0.002929 |
| 7 1 1 3 | 15 6 1 1 | 15 44 | (+) 23187 | 0.002901 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.002911 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004550 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006771 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003257 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006731 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003125 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004843 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.004153 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003046 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003847 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.003514 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003012 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.003094 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.003860 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003436 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.003680 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.003847 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.003514 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003012 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.003094 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007620 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003800 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006768 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.003860 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003564 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003436 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.003680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5971 %
Double Excitation Contribution (+/-): 0.4471 % / 0.9558 %
||T1||/||T2|| : 8.3834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.233865 |
| 5 1 | 1 2 | 29 | | 0.941863 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.039038 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.039038 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.026166 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.026166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023689
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4015249959 10.9260509337
2 0.7056811084 19.2025597714
3 0.7291445709 19.8410330629
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.962265477566476
@@ 6 2 -108.658109365042506
@@ 6 3 -108.634645902596773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5877 %
Double Excitation Contribution : 4.4123 %
||T1||/||T2|| : 4.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.945283 |
| 6 1 | 2 2 | 18 | | -0.231518 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.099350 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.078574 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.048199 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.043985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195538
Printed all double excitations greater than 0.042011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5128 %
Double Excitation Contribution : 3.4872 %
||T1||/||T2|| : 5.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.972149 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054819 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.054243 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.040330 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046487 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4066 %
Double Excitation Contribution : 5.5934 %
||T1||/||T2|| : 4.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.958377 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.051127 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.095945 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.051616 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.096516 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057279 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.052857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047301
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3521210330 9.5817007168
2 0.6943897410 18.8953060333
3 0.7260399310 19.7565515150
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.011669440501052
@@ 6 2 -108.669400732498076
@@ 6 3 -108.637750542450490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9126 %
Double Excitation Contribution (+/-): 0.3125 % / 0.7749 %
||T1||/||T2|| : 9.5373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.953687 |
| 6 1 | 2 2 | 18 | | -0.269599 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027198 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.037757 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.021243 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.027081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8387 %
Double Excitation Contribution (+/-): 0.3550 % / 0.8063 %
||T1||/||T2|| : 9.2255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.316187 |
| 5 2 | 1 1 | 33 | | 0.915163 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.025400 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027546 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.023781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2640 %
Double Excitation Contribution (+/-): 0.4761 % / 1.2599 %
||T1||/||T2|| : 7.5236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.903126 |
| 5 2 | 1 1 | 33 | | -0.354112 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.034074 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.042866 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.031885 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.044314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026351
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4015249959 10.9260509337
2 0.7056811084 19.2025597714
3 0.7291445709 19.8410330629
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.962265477566476
@@ 7 2 -108.658109365042478
@@ 7 3 -108.634645902596972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5877 %
Double Excitation Contribution : 4.4123 %
||T1||/||T2|| : 4.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.945283 |
| 7 1 | 2 2 | 18 | | -0.231518 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.078574 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.099350 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.043985 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.048199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195538
Printed all double excitations greater than 0.042011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5128 %
Double Excitation Contribution : 3.4872 %
||T1||/||T2|| : 5.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.972149 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.040330 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046487 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054819 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062290 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.054243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4066 %
Double Excitation Contribution : 5.5934 %
||T1||/||T2|| : 4.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.958377 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.051616 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057279 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.096516 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.051127 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.095945 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.052857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047301
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3521210330 9.5817007168
2 0.6943897410 18.8953060333
3 0.7260399310 19.7565515150
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.011669440501038
@@ 7 2 -108.669400732498090
@@ 7 3 -108.637750542450661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9126 %
Double Excitation Contribution (+/-): 0.3125 % / 0.7749 %
||T1||/||T2|| : 9.5373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.953687 |
| 7 1 | 2 2 | 18 | | -0.269599 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.027081 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.037757 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027198 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.021243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8387 %
Double Excitation Contribution (+/-): 0.3550 % / 0.8063 %
||T1||/||T2|| : 9.2255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.316187 |
| 5 3 | 1 1 | 41 | | 0.915163 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.023781 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.025400 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2640 %
Double Excitation Contribution (+/-): 0.4761 % / 1.2599 %
||T1||/||T2|| : 7.5236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.903126 |
| 5 3 | 1 1 | 41 | | -0.354112 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.031885 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.044314 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.034074 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.042866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026351
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4532906808 12.3346668733
2 0.4708721886 12.8130840372
3 0.8884178113 24.1750784010
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.910499792705181
@@ 8 2 -108.892918284900475
@@ 8 3 -108.475372662225027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1060 %
Double Excitation Contribution : 1.8940 %
||T1||/||T2|| : 7.1972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.671895 |
| 7 2 | 1 1 | 17 | | 0.671896 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.005709 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.005709 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.007147 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006071 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.006365 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.009514 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011887 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009156 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007814 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007414 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006238 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007811 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007464 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006381 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.016422 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009535 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007814 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009331 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.007531 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.005676 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007809 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006211 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007495 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.009514 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011887 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009156 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007814 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007414 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.007531 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.005676 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006238 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007811 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007464 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006381 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007809 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006211 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007495 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.007147 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006071 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.006365 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.016422 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009534 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007814 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009331 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | 0.006374 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.006888 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.006142 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.007267 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.015226 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009970 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.006276 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011796 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006276 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006034 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.015227 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009970 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006034 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009019 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007784 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.005786 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.011796 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.007449 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.007449 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.005872 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.005872 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014793 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014793 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010059 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010059 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006336 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006374 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006888 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.006142 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.007267 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011796 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006276 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.011796 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.006276 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.015226 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009970 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006034 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.015227 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009970 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006034 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009019 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007783 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.005786 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014793 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.007449 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.005872 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.007449 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014793 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.005872 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010059 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010059 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006335 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007147 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006071 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007814 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.007294 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.010446 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006843 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006183 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.009709 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006214 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005767 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009116 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006365 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.006301 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006279 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007814 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.006351 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008445 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.007531 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009929 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006189 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007791 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.005676 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015043 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.011377 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008138 |
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | 0.005516 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007147 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006071 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007814 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015043 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.011377 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006214 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008137 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006183 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009116 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006365 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.006301 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006279 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007814 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.007294 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.006351 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008445 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.007531 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009929 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006189 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007791 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.005676 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.010446 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006842 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.009709 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005767 |
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | -0.005516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.005505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution : 2.2183 %
||T1||/||T2|| : 6.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.675452 |
| 7 2 | 1 1 | 17 | | 0.675450 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032468 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3150 %
Double Excitation Contribution : 3.6850 %
||T1||/||T2|| : 5.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.668286 |
| 7 2 | 2 1 | 18 | | 0.668141 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.029172 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.008886 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009638 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.034713 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010649 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.007682 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008383 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.029177 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.008888 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009635 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008387 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.034708 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.010647 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007681 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.011303 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | -0.007682 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.012456 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014829 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.012865 |
| 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | 0.009790 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.010788 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.014505 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | -0.015604 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007688 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.016062 |
| 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | -0.015784 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | -0.017742 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007878 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | -0.011318 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | 9030 | 0.008449 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012862 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014824 |
| 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.009788 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.010788 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.014510 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | -0.015604 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007688 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.011299 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | -0.007680 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.016058 |
| 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | -0.015783 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.012453 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007879 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.011320 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | 16401 | 0.008451 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.017745 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015193 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.037704 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.017018 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.011599 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.026123 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | -0.008963 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.010835 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.028180 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.020005 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.016575 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024824 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009611 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.014847 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019299 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.018966 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.014145 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.020136 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.015201 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.034735 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.030462 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | -0.011752 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.017021 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.034743 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.015196 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.010837 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.030470 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011753 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.011601 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.028187 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.020009 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016578 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.024829 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009613 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014850 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.019304 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.018972 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.014147 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.020141 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | 0.015204 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.037711 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.026130 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.196280
Printed all double excitations greater than 0.007679
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4171053622 11.3500142679
2 0.4527922370 12.3211035285
3 0.8784349126 23.9034299102
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.946685111239546
@@ 8 2 -108.910998236470078
@@ 8 3 -108.485355560877949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4819 %
Double Excitation Contribution (+/-): 0.1276 % / 0.3905 %
||T1||/||T2|| : 13.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.669499 |
| 6 3 | 2 1 | 34 | | -0.211942 |
| 7 2 | 1 1 | 17 | | 0.669490 |
| 7 2 | 2 1 | 18 | | -0.211938 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003293 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004029 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005507 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004443 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003345 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.003722 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003467 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003862 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | 0.003043 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004828 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006647 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005099 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004098 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003044 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003130 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004030 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005507 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004443 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003345 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.003722 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003565 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003466 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003862 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | 0.003043 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003044 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003130 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003293 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007618 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004827 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003799 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006646 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006769 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005099 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004098 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003109 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003366 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.002951 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003524 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007160 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004862 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003025 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.002918 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004049 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003498 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004316 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003676 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005244 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.004153 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003244 |
| 6 4 1 2 | 12 6 2 1 | 28 36 | (+) 9143 | 0.002929 |
| 6 4 1 2 | 15 6 2 1 | 31 36 | (+) 9146 | 0.002901 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003737 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003013 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.002911 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004550 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006772 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003257 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003436 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003125 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | 0.002920 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006731 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004843 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003046 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003109 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003366 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.002951 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003524 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005244 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003025 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004049 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003498 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007159 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004862 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.002918 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004316 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003676 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006731 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003244 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003737 |
| 7 1 1 2 | 12 14 1 1 | 12 44 | (+) 16514 | 0.002929 |
| 7 1 1 2 | 15 14 1 1 | 15 44 | (+) 16517 | 0.002901 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.002911 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | -0.002920 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004550 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006771 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003257 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003013 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003436 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003125 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004843 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004153 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003046 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003847 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003514 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003267 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003012 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004783 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003277 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004517 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.002950 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003096 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004263 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003094 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003082 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.002899 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003860 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.002889 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004033 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003680 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003287 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004683 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.002905 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003614 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007802 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004352 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003848 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003514 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003267 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003012 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006769 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003860 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007802 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004352 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.002950 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003095 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004263 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003093 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003082 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.002900 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.002888 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004034 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003680 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003287 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004682 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.002906 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003614 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007619 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004782 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003800 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003277 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004517 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3125 %
Double Excitation Contribution (+/-): 0.1590 % / 0.5285 %
||T1||/||T2|| : 12.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.675943 |
| 7 2 | 1 1 | 17 | | -0.675909 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.004064 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003595 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007069 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004160 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.003941 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004960 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003561 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004500 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | 0.003321 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005549 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007169 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005252 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004490 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003652 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003788 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003492 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007069 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004161 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003941 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003651 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003787 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004961 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004215 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003561 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004499 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.003321 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003493 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004064 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003595 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007727 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.005557 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004818 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007169 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007415 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005251 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.004491 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003464 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003655 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004265 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003646 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.005488 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004265 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003646 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015909 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.005529 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009071 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.012608 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005924 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004899 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004190 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005545 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004627 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006936 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003651 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003658 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005546 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | -0.003464 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003655 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005489 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004265 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003645 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015908 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005528 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004264 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.003645 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.012608 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005924 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004898 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003658 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005546 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004627 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006936 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003652 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005545 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004185 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004063 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003594 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003459 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.004482 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004631 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005909 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003851 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003445 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003336 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.004581 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003462 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004244 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003787 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003563 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004992 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003916 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.008325 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004531 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004064 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003595 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003459 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007415 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003463 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008324 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004531 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003851 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004581 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004244 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003788 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003563 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004992 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003916 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007722 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004484 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004818 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004631 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005910 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004215 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003446 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.003317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8254 %
Double Excitation Contribution (+/-): 0.3094 % / 0.8652 %
||T1||/||T2|| : 9.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.209673 |
| 6 3 | 2 1 | 34 | | 0.665696 |
| 7 2 | 1 1 | 17 | | 0.209662 |
| 7 2 | 2 1 | 18 | | 0.665661 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.011320 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007104 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.014049 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006545 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.011321 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018059 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007104 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009075 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006546 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.014047 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | 0.004397 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006229 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.004801 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.005763 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.009983 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005756 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009764 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005411 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005963 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005412 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.009774 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006930 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009641 |
| 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | 0.004529 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005887 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006085 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004999 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005755 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.009984 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009763 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005964 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006227 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.004802 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.009772 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.005763 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.006099 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | 0.005956 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005888 |
| 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | 0.004529 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006085 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.005000 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006930 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009642 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007010 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.016633 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007913 |
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005405 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006720 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.014039 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | 0.004447 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006379 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.008106 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.014212 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007186 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010475 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006790 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008606 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.012735 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004835 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.007822 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010116 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.010021 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.007789 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.009658 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.007217 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.007298 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010363 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007768 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015383 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.016089 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005830 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007913 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (+) 23299 | -0.004398 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015383 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007010 |
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005406 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009076 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006380 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.016091 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005830 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006721 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.008104 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.014210 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007188 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010477 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006790 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008606 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.012737 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004836 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.007821 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010118 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.010023 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.007790 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.009659 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.007218 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.007299 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010364 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007768 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.016633 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018061 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.014041 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | 0.004447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.004335
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3637904734783888
Iter. 1: Coupled cluster CCSD energy : -109.3507260785958266
Iter. 2: Coupled cluster CCSD energy : -109.3581865587728146
Iter. 3: Coupled cluster CCSD energy : -109.3593394530287100
Iter. 4: Coupled cluster CCSD energy : -109.3596189531914575
Iter. 5: Coupled cluster CCSD energy : -109.3596568195309828
Iter. 6: Coupled cluster CCSD energy : -109.3596654264688084
Iter. 7: Coupled cluster CCSD energy : -109.3596669413133355
Iter. 8: Coupled cluster CCSD energy : -109.3596670906104862
Iter. 9: Coupled cluster CCSD energy : -109.3596670592881708
Iter. 10: Coupled cluster CCSD energy : -109.3596670673451996
CCSD energy converged to within 0.10D-07 is -109.359667067345
Final 2-norm of the CC vector function: 4.49051871D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9801645072
Total RSTAR energy: -109.3637904735
Total CCSD energy: -109.3596670673
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6026239356 16.3982314468
2 0.6818480865 18.5540302553
3 0.7296263515 19.8541429803
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.757043131706027
@@ 1 2 -108.677818980820348
@@ 1 3 -108.630040715846619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2052 %
Double Excitation Contribution : 5.7948 %
||T1||/||T2|| : 4.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.056488 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.085290 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.049689 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.085290 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.049689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5333 %
Double Excitation Contribution : 5.4667 %
||T1||/||T2|| : 4.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.669022 |
| 2 2 | 1 1 | 55 | | -0.319421 |
| 3 3 | 1 1 | 70 | | -0.319421 |
| 5 5 | 1 1 | 85 | | 0.526338 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.050943 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.046984 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049705 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9889 %
Double Excitation Contribution : 8.0111 %
||T1||/||T2|| : 3.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.610969 |
| 5 5 | 1 1 | 85 | | -0.726857 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.099041 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.099041 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.067190 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.067190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191822
Printed all double excitations greater than 0.056608
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5575755678 15.1724030016
2 0.6602285801 17.9657335597
3 0.6901135483 18.7789449125
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.802091499540097
@@ 1 2 -108.699438487237671
@@ 1 3 -108.669553519002108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5719 %
Double Excitation Contribution (+/-): 0.3544 % / 1.0737 %
||T1||/||T2|| : 8.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951293 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.039673 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.039673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4852 %
Double Excitation Contribution (+/-): 0.2575 % / 1.2573 %
||T1||/||T2|| : 8.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.761008 |
| 5 5 | 1 1 | 85 | | -0.604130 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.027375 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.027375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.3198 % / 0.7735 %
||T1||/||T2|| : 9.5115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.677887 |
| 3 3 | 1 1 | 70 | | 0.677887 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.027332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020912
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5311568501 14.4535131251
2 0.6379254845 17.3588354555
3 0.6594456953 17.9444301793
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.828510217198314
@@ 2 2 -108.721741582865235
@@ 2 3 -108.700221372086645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7921 %
Double Excitation Contribution : 10.2079 %
||T1||/||T2|| : 2.9659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.918607 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111985 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.190967 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.074112 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.077845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.189517
Printed all double excitations greater than 0.063899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5320 %
Double Excitation Contribution : 5.4680 %
||T1||/||T2|| : 4.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.203963 |
| 2 1 | 1 2 | 16 | | 0.943971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071659 |
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.047960 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.080597 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.078441 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9396 %
Double Excitation Contribution : 4.0604 %
||T1||/||T2|| : 4.8609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.951597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062308 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045134 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046176 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.040301
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4412061367 12.0058297003
2 0.6217813104 16.9195301318
3 0.6512016077 17.7200971439
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.918460930691467
@@ 2 2 -108.737885756948060
@@ 2 3 -108.708465459695020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3622 %
Double Excitation Contribution (+/-): 0.2342 % / 1.4036 %
||T1||/||T2|| : 7.7497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.946177 |
| 6 5 | 2 1 | 67 | | -0.277332 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.027811 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.057278 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.028216 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025989 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032096 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.027478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5527 %
Double Excitation Contribution (+/-): 0.3220 % / 1.1252 %
||T1||/||T2|| : 8.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.492360 |
| 2 1 | 1 2 | 16 | | 0.844639 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.024248 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035333 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5219 %
Double Excitation Contribution (+/-): 0.2639 % / 1.2141 %
||T1||/||T2|| : 8.1642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.833218 |
| 2 1 | 1 2 | 16 | | -0.506567 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027114 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.026075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024315
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5311568501 14.4535131251
2 0.6379254845 17.3588354555
3 0.6594456953 17.9444301793
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.828510217198328
@@ 3 2 -108.721741582864780
@@ 3 3 -108.700221372086617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7921 %
Double Excitation Contribution : 10.2079 %
||T1||/||T2|| : 2.9659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.918607 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.190967 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.074112 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111985 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.077845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.189517
Printed all double excitations greater than 0.063899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5320 %
Double Excitation Contribution : 5.4680 %
||T1||/||T2|| : 4.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.203963 |
| 3 1 | 1 2 | 16 | | 0.943971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071659 |
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.047960 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.078441 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046848 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.080597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9396 %
Double Excitation Contribution : 4.0604 %
||T1||/||T2|| : 4.8609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.951597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045134 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062308 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046176 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.040301
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4412061367 12.0058297003
2 0.6217813104 16.9195301318
3 0.6512016077 17.7200971439
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.918460930691481
@@ 3 2 -108.737885756947733
@@ 3 3 -108.708465459694906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3622 %
Double Excitation Contribution (+/-): 0.2342 % / 1.4036 %
||T1||/||T2|| : 7.7497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.946177 |
| 7 5 | 2 1 | 67 | | -0.277332 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032096 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025989 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.057278 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.028216 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.027811 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.027478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5527 %
Double Excitation Contribution (+/-): 0.3220 % / 1.1252 %
||T1||/||T2|| : 8.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.492360 |
| 3 1 | 1 2 | 16 | | 0.844639 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.024248 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037366 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5219 %
Double Excitation Contribution (+/-): 0.2639 % / 1.2141 %
||T1||/||T2|| : 8.1642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.833218 |
| 3 1 | 1 2 | 16 | | -0.506567 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027114 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.026075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024315
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7083587070 19.2754209353
2 0.7134185901 19.4131073581
3 0.8972800768 24.4162329129
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.651308360320101
@@ 4 2 -108.646248477230543
@@ 4 3 -108.462386990577698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6791 %
Double Excitation Contribution : 4.3209 %
||T1||/||T2|| : 4.7057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.688077 |
| 3 2 | 1 1 | 17 | | 0.688077 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.011473 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | 0.008874 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009802 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.009802 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.008874 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013017 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.010834 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.011089 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.009875 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.011472 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.009576 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.021726 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.013817 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.027441 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.014824 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.011472 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.009576 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011089 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013017 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.009875 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010834 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.014684 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | 3109 | -0.016888 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | 3110 | 0.009794 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | 3190 | 0.009794 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | 3273 | -0.011245 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | 2488 | -0.010641 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014684 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.026353 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.008490 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.021726 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.027441 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.013817 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.014824 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.026353 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.008490 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.009879 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.008439 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040641 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.012651 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.015897 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039200 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.018193 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.031830 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | -0.018939 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.019707 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.027557 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.010688 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.019682 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.009802 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009879 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.008439 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039200 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.018193 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.031830 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018939 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040641 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012651 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.015897 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.019707 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.027557 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.010688 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.019682 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009802 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.012293 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009315 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.012695 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.008806 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.029493 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.015887 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.012293 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009315 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008542 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.009518 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.012695 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.008806 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.029493 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.015887 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008542 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.009518 |
| 3 2 5 5 | 1 1 1 1 | 69 69 | 18322 | -0.009378 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.009879 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.009879 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.021870 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.020043 |
| 8 5 1 1 | 3 7 2 2 | 11 35 | 21413 | 0.008710 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.034108 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.019338 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.013015 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.008362 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | -0.011094 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.016362 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.016514 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.026457 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.016223 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.009932 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.008362 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.016362 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.016514 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.026457 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016223 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.009932 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021870 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.020043 |
| 6 6 3 2 | 11 11 1 1 | 43 67 | 23237 | 0.008710 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.034108 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.019338 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013015 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.011094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195631
Printed all double excitations greater than 0.008315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9837 %
Double Excitation Contribution : 4.0163 %
||T1||/||T2|| : 4.8886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.689300 |
| 3 2 | 1 1 | 17 | | -0.689300 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.009017 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010333 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010333 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009017 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013612 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010959 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.010057 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010343 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013612 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010959 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010343 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.023193 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.014366 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029816 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.014818 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013612 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010343 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010959 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.010057 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013612 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010343 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010959 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015169 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015169 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015169 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015169 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.026821 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.008899 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.023193 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029816 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.014366 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.014818 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.026821 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.008899 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009119 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.008309 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.036010 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012694 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.015209 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.036010 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.017933 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.008285 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.030966 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019421 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.008285 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.019696 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.027503 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.010385 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.019844 |
| 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | -0.008150 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009772 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.008285 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009119 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.008309 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.036010 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.017933 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.030966 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019421 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.008285 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.036010 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012694 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.015209 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.019696 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.027503 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.010385 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.019844 |
| 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | -0.008150 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009772 |
| 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | 0.008150 |
| 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | -0.008150 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.011813 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.009140 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.013497 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009231 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.031465 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.016035 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.011813 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009140 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008269 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.009523 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.013497 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009231 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.031465 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.016035 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | 0.008269 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.009523 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010686 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010686 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.014679 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.011617 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.028030 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014624 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.010668 |
| 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | 0.008058 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.009491 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | 21427 | 0.008508 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.008895 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.014679 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.013845 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.025802 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014624 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.009970 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.009491 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.014679 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.013845 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.025802 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014624 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.009970 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | 23267 | -0.008508 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.014679 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.011617 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.028030 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014624 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.010668 |
| 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.008058 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.008895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.008016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7569 %
Double Excitation Contribution : 88.2431 %
||T1||/||T2|| : 0.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | -0.338832 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.402363 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.763908 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.214262 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.214262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.068577
Printed all double excitations greater than 0.187876
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7014144266 19.0864574532
2 0.7137646171 19.4225232310
3 0.9332480688 25.3949717635
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.658252640723461
@@ 4 2 -108.645902450258660
@@ 4 3 -108.426418998539049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.2192 % / 0.9290 %
||T1||/||T2|| : 9.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.698438 |
| 3 2 | 1 1 | 17 | | 0.698438 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004518 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004954 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004954 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004518 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005809 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004720 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004324 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006856 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005494 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005154 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004669 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011095 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007039 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.014003 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.007106 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004324 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006856 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005154 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005494 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005809 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004720 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007806 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007827 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007806 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.009113 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013801 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004669 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011095 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014003 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007039 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.007106 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.009113 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013801 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004789 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006309 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016520 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006722 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007771 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015943 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009025 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008930 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.010608 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.016146 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008589 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009822 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007993 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010067 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.009836 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.014102 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004511 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005459 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005278 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010035 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004709 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004976 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004789 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006309 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015943 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008930 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010608 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.016146 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008589 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009822 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016520 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006722 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007771 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007993 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010067 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009836 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.014102 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004511 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005459 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005278 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010035 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004709 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004976 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009025 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.006638 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004660 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006751 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004586 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015414 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.007875 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.006638 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004660 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005228 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006751 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004586 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015414 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.007875 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005228 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005208 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005208 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.010124 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007136 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.006403 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.015815 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007548 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005930 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005496 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005282 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.004907 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.009752 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004729 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005496 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009752 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004729 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005282 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.010124 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.006403 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007136 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.015815 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007548 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005930 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.004286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7121 %
Double Excitation Contribution (+/-): 0.2327 % / 1.0552 %
||T1||/||T2|| : 8.7546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.699085 |
| 3 2 | 1 1 | 17 | | -0.699085 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005982 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | 0.004589 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005156 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005156 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004589 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006034 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.004861 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006034 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.004861 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005143 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011777 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007300 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014737 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.007723 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006034 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.004861 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006034 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004861 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.008827 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005177 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005177 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005754 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006393 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005754 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010336 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013999 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005143 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011777 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014737 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007300 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.007723 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010336 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013999 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005150 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006434 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.018746 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006817 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007919 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.017434 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010273 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008929 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.010554 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.016412 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008344 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009675 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007924 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010043 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.009713 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014148 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005479 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005207 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.010100 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004688 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005002 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005150 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006434 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017434 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008929 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010554 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.016412 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008344 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009675 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.018746 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006817 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007919 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007924 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010043 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009713 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.014148 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005479 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005207 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010100 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004688 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005002 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010273 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006453 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.004719 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006560 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015568 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.008264 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.006453 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004719 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005296 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.006560 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.015568 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.008264 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005296 |
| 3 2 5 5 | 1 1 1 1 | 69 69 | (-) 18322 | -0.005088 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005221 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005221 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.013119 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008413 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.010554 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.018112 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009543 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.006880 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004834 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005760 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009542 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.005212 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.004834 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009542 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.005212 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.013119 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.010554 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008413 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.018112 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009543 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006880 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.004539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4119 %
Double Excitation Contribution (+/-): 0.1425 % / 97.4457 %
||T1||/||T2|| : 0.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.038763 |
| 3 2 | 1 1 | 17 | | 0.038763 |
| 4 1 | 1 2 | 9 | | 0.137704 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.453373 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.413053 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.413053 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.453373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8799
Printed all single excitations greater than 0.031060
Printed all double excitations greater than 0.197573
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4589595856 12.4889256219
2 0.5955552158 16.2058817945
3 0.6320633052 17.1993174421
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.900707481698944
@@ 5 2 -108.764111851579287
@@ 5 3 -108.727603762170219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5318 %
Double Excitation Contribution : 3.4682 %
||T1||/||T2|| : 5.2757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.669964 |
| 7 3 | 1 1 | 73 | | 0.669964 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.056656 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.056656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1662 %
Double Excitation Contribution : 4.8338 %
||T1||/||T2|| : 4.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.380988 |
| 5 1 | 1 2 | 29 | | 0.697981 |
| 6 2 | 1 1 | 57 | | 0.386672 |
| 7 3 | 1 1 | 73 | | 0.386672 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.045753 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1805 %
Double Excitation Contribution : 5.8195 %
||T1||/||T2|| : 4.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.441952 |
| 5 1 | 1 2 | 29 | | 0.629031 |
| 6 2 | 1 1 | 57 | | -0.394050 |
| 7 3 | 1 1 | 73 | | -0.394050 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.069225 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.052292 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.052292 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.069225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.194093
Printed all double excitations greater than 0.048247
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3633826977 9.8881462017
2 0.4066969660 11.0667874001
3 0.5849837405 15.9182173202
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.996284369669283
@@ 5 2 -108.952970101298860
@@ 5 3 -108.774683326814753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4119 %
Double Excitation Contribution (+/-): 0.1498 % / 0.4383 %
||T1||/||T2|| : 13.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.659896 |
| 6 2 | 2 1 | 58 | | -0.233727 |
| 7 3 | 1 1 | 73 | | 0.659896 |
| 7 3 | 2 1 | 74 | | -0.233727 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009679 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005853 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006987 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004994 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003742 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004554 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003344 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003210 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006213 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003596 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003473 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003221 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003344 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003596 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003473 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003210 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006213 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003221 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006987 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008528 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004994 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005167 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003162 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005222 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003399 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003154 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003077 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005633 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009679 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005853 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003742 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004554 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003260 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003288 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003260 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003288 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003662 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003210 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003920 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003551 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007766 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003958 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007766 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003958 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008358 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005484 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003365 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008358 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005484 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003365 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003551 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004807 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004450 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003719 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003568 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006412 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003964 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003153 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003704 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008802 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004462 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008928 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003659 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003312 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003527 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006004 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008928 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003659 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006004 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006046 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003526 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003973 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003073 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003662 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003210 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003920 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008358 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005484 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003551 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003958 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003568 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007766 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003958 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003365 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003551 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008358 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005484 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003365 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004807 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004450 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003719 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007766 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008928 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003659 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006004 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003153 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006046 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003526 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003704 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008802 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004462 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008928 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003659 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003312 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003527 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006004 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006412 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003964 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003973 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003073 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003344 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003344 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008528 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005633 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005167 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003162 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005222 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003399 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003154 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.003067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3711 %
Double Excitation Contribution (+/-): 0.1079 % / 0.5210 %
||T1||/||T2|| : 12.5703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.668190 |
| 6 2 | 2 1 | 58 | | 0.214668 |
| 7 3 | 1 1 | 73 | | 0.668190 |
| 7 3 | 2 1 | 74 | | -0.214668 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009810 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005754 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010991 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003597 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007208 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004578 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007313 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003901 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006717 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003390 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004030 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004446 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003913 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003565 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003985 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003210 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003210 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003477 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005603 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004513 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003757 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003312 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003210 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003210 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004513 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003757 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003477 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005603 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003312 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004926 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010991 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004899 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003597 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007313 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003901 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006717 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003390 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004446 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003913 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003565 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003985 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007208 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009810 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005754 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004578 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004030 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003797 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.003186 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004017 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003559 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007710 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003972 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008537 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005765 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003379 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004249 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003929 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004755 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004660 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003946 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003839 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003616 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007035 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004201 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003261 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004358 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004085 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009130 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004516 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008771 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003573 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003474 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003343 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003675 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005948 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003959 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003797 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003186 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004017 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004249 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003929 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003839 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003616 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007710 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003972 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003559 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008537 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005765 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003379 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004755 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004660 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003946 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003261 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004358 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003474 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004085 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009130 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004516 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008771 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003573 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003343 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003675 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005948 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007035 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004201 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003959 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003940 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004644 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003861 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.004917 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.003990 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005388 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003577 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005460 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003916 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.003940 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004644 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003861 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.004917 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004926 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.003990 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004899 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005388 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003577 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005460 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6164 %
Double Excitation Contribution (+/-): 0.2779 % / 1.1057 %
||T1||/||T2|| : 8.4426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.310811 |
| 5 1 | 1 2 | 29 | | 0.915000 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.035086 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.035086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023525
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4002136165 10.8903664845
2 0.6997551036 19.0413049757
3 0.7308058522 19.8862388273
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.959453450851370
@@ 6 2 -108.659911963791728
@@ 6 3 -108.628861215138528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3444 %
Double Excitation Contribution : 5.6556 %
||T1||/||T2|| : 4.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.937661 |
| 6 1 | 2 2 | 18 | | -0.236248 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125793 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079618 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.054489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7382 %
Double Excitation Contribution : 4.2618 %
||T1||/||T2|| : 4.7396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.968720 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042285 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.042111 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046532 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058761 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042751 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044368 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.041763 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043336 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195692
Printed all double excitations greater than 0.041288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8401 %
Double Excitation Contribution : 7.1599 %
||T1||/||T2|| : 3.6009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.940144 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.054602 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.095368 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.055271 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.099476 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.057406 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.060379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192707
Printed all double excitations greater than 0.053516
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3496312016 9.5139489584
2 0.6896087101 18.7652075658
3 0.7228886143 19.6707998250
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.010035865750496
@@ 6 2 -108.670058357218565
@@ 6 3 -108.636778453033912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7765 %
Double Excitation Contribution (+/-): 0.2369 % / 0.9866 %
||T1||/||T2|| : 8.9850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.950721 |
| 6 1 | 2 2 | 18 | | -0.276273 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026183 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044426 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.023315 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7376 %
Double Excitation Contribution (+/-): 0.2794 % / 0.9830 %
||T1||/||T2|| : 8.8437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.251824 |
| 5 2 | 1 1 | 33 | | 0.935724 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.022539 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.023226 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.024354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8608 %
Double Excitation Contribution (+/-): 0.2423 % / 1.8970 %
||T1||/||T2|| : 6.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.900264 |
| 5 2 | 1 1 | 33 | | -0.288410 |
| 6 1 | 2 2 | 18 | | 0.262256 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.043961 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.046458 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.041253 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.031083 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.031725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029252
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4002136165 10.8903664845
2 0.6997551036 19.0413049757
3 0.7308058522 19.8862388273
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.959453450851385
@@ 7 2 -108.659911963791771
@@ 7 3 -108.628861215138073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3444 %
Double Excitation Contribution : 5.6556 %
||T1||/||T2|| : 4.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.937661 |
| 7 1 | 2 2 | 18 | | -0.236248 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079618 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125793 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.054489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7382 %
Double Excitation Contribution : 4.2618 %
||T1||/||T2|| : 4.7396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.968720 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042285 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.042111 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044368 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.041763 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043336 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042751 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046532 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053689 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195692
Printed all double excitations greater than 0.041288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8401 %
Double Excitation Contribution : 7.1599 %
||T1||/||T2|| : 3.6009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.940144 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.055271 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.099476 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.054602 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.095368 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.060379 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.057406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192707
Printed all double excitations greater than 0.053516
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3496312016 9.5139489584
2 0.6896087101 18.7652075658
3 0.7228886143 19.6707998250
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.010035865750510
@@ 7 2 -108.670058357218551
@@ 7 3 -108.636778453033543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7765 %
Double Excitation Contribution (+/-): 0.2369 % / 0.9866 %
||T1||/||T2|| : 8.9850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.950721 |
| 7 1 | 2 2 | 18 | | -0.276273 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024456 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044426 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026183 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.023315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7376 %
Double Excitation Contribution (+/-): 0.2794 % / 0.9830 %
||T1||/||T2|| : 8.8437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.251824 |
| 5 3 | 1 1 | 41 | | 0.935724 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.023226 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.022539 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.024354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8608 %
Double Excitation Contribution (+/-): 0.2423 % / 1.8970 %
||T1||/||T2|| : 6.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.900264 |
| 5 3 | 1 1 | 41 | | -0.288410 |
| 7 1 | 2 2 | 18 | | 0.262256 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.046458 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.043961 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.031725 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.041253 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.031083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029252
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4447645425 12.1026588499
2 0.4589595824 12.4889255323
3 0.8788284070 23.9141374384
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.914902524810060
@@ 8 2 -108.900707484989127
@@ 8 3 -108.480838660313651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5234 %
Double Excitation Contribution : 2.4766 %
||T1||/||T2|| : 6.2752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.669088 |
| 7 2 | 1 1 | 17 | | 0.669088 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009198 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007754 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010099 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012538 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010680 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009386 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010572 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006850 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006792 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008089 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008008 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017137 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009953 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010572 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009724 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011015 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007906 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010218 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008131 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012538 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010680 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009386 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010572 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006850 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011015 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007906 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006792 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008089 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008008 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010218 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008131 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009198 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007754 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010099 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017137 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009953 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010572 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009724 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007793 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.007983 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.016949 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011400 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006662 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.007911 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015779 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007911 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006573 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.016949 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011400 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006573 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006662 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009081 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009510 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007979 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015779 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008675 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.008675 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006893 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006893 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.018285 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007371 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.018285 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007371 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012110 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012110 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008592 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007793 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.007983 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006662 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015779 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007911 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015779 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.007911 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.016949 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011400 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006573 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.016949 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011400 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006573 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009081 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009510 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006662 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007979 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.018285 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007371 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.008675 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006893 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008675 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.018285 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007371 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006893 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012110 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012110 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008592 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009198 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007754 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010572 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010461 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009506 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008038 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011627 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008162 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006716 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009911 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010099 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007698 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010572 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007588 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009549 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011015 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.011272 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006796 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008157 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007906 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.011715 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015962 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008201 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009198 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007754 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010572 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007588 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.011715 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015962 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008162 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008201 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008038 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009911 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010099 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007698 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010572 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010461 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009549 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011015 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.011272 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006796 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008157 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007906 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009506 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011627 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.006295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5318 %
Double Excitation Contribution : 3.4682 %
||T1||/||T2|| : 5.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.669963 |
| 7 2 | 1 1 | 17 | | 0.669963 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056653 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3978 %
Double Excitation Contribution : 5.6022 %
||T1||/||T2|| : 4.1049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.659681 |
| 7 2 | 2 1 | 18 | | 0.659546 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.053848 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.053857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047338
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4066965839 11.0667770006
2 0.4395750338 11.9614451326
3 0.8686384881 23.6368556400
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.952970483472726
@@ 8 2 -108.920092033589398
@@ 8 3 -108.491028579219062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3711 %
Double Excitation Contribution (+/-): 0.1079 % / 0.5210 %
||T1||/||T2|| : 12.5703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.668188 |
| 6 3 | 2 1 | 34 | | -0.214672 |
| 7 2 | 1 1 | 17 | | 0.668188 |
| 7 2 | 2 1 | 18 | | -0.214672 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003211 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003603 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005236 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003922 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004776 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003443 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004230 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006146 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006457 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005428 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003964 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003603 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005236 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003922 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004776 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003443 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004230 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003211 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004927 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006146 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006457 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004900 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005428 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003964 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003798 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003185 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004017 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008536 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005765 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003559 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003972 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003836 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003615 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003379 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004249 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003929 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004757 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004660 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003946 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007712 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007034 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004201 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003260 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004358 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003474 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004085 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.009131 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004517 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003577 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003343 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003674 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008772 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003574 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005948 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003958 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003798 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003185 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004017 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007712 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003972 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004249 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003929 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008536 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005765 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003379 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004757 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004660 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003559 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003946 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003836 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003615 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008772 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003574 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003260 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004358 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003474 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004085 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.009131 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004517 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003577 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003343 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003674 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005948 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007034 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004201 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003958 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003940 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004644 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003211 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003860 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003923 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004337 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005432 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003817 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003311 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004514 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.004921 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003757 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005388 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003562 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004579 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005461 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003475 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005604 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003312 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004029 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003916 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007651 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005952 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003940 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004644 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003211 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003860 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004900 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005388 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003562 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007651 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005952 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003817 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004514 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.004921 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003757 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003923 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004579 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005461 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003475 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005604 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003312 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004029 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003916 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004927 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004337 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005432 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.1335 % / 0.8714 %
||T1||/||T2|| : 9.9252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.673520 |
| 7 2 | 1 1 | 17 | | -0.673520 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028609 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3444 %
Double Excitation Contribution (+/-): 0.2516 % / 1.4039 %
||T1||/||T2|| : 7.7073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.214720 |
| 6 3 | 2 1 | 34 | | 0.661715 |
| 7 2 | 1 1 | 17 | | 0.214716 |
| 7 2 | 2 1 | 18 | | 0.661702 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.026552 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.026552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025734
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3596670673451996
Iter. 1: Coupled cluster CC3 energy : -109.3780580727770086
Iter. 2: Coupled cluster CC3 energy : -109.3770146295833143
Iter. 3: Coupled cluster CC3 energy : -109.3775137650071798
Iter. 4: Coupled cluster CC3 energy : -109.3775379553998448
Iter. 5: Coupled cluster CC3 energy : -109.3775403213277713
Iter. 6: Coupled cluster CC3 energy : -109.3775419287565711
Iter. 7: Coupled cluster CC3 energy : -109.3775428400542467
Iter. 8: Coupled cluster CC3 energy : -109.3775429197460056
Iter. 9: Coupled cluster CC3 energy : -109.3775429485951776
Iter. 10: Coupled cluster CC3 energy : -109.3775429559960486
CC3 energy converged to within 0.10D-07 is -109.377542955996
Final 2-norm of the CC vector function: 1.94235582D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9801645072
Total RSTAR energy: -109.3596670673
Total CC3 energy: -109.3775429560
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.729626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5978944562 16.2695357641
2 0.6770342203 18.4230382921
3 0.7253093204 19.7366705896
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.779648499816787
@@ 1 2 -108.700508735687521
@@ 1 3 -108.652233635555106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2848 %
Double Excitation Contribution : 7.7152 %
||T1||/||T2|| : 3.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.941906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070472 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055801 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055801 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.101131 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.101131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192130
Printed all double excitations greater than 0.055553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9599 %
Double Excitation Contribution : 7.0401 %
||T1||/||T2|| : 3.6338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.655441 |
| 2 2 | 1 1 | 55 | | -0.330865 |
| 3 3 | 1 1 | 70 | | -0.330865 |
| 5 5 | 1 1 | 85 | | 0.516785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.058754 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056169 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192831
Printed all double excitations greater than 0.053066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0545 %
Double Excitation Contribution : 11.9455 %
||T1||/||T2|| : 2.7150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.603967 |
| 5 5 | 1 1 | 85 | | -0.704994 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.127792 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.127792 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080680 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.187675
Printed all double excitations greater than 0.069125
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= 0.725309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597892 16.269469
2 0.677039 18.423169
3 0.725317 19.736877
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.652226034523210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2851 %
Double Excitation Contribution : 7.7149 %
||T1||/||T2|| : 3.4586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.941906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070469 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055800 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055800 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.101127 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.101127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192130
Printed all double excitations greater than 0.055552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9602 %
Double Excitation Contribution : 7.0398 %
||T1||/||T2|| : 3.6339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.655471 |
| 2 2 | 1 1 | 55 | | -0.330866 |
| 3 3 | 1 1 | 70 | | -0.330866 |
| 5 5 | 1 1 | 85 | | 0.516743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.058761 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056176 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192832
Printed all double excitations greater than 0.053065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0608 %
Double Excitation Contribution : 11.9392 %
||T1||/||T2|| : 2.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.603970 |
| 5 5 | 1 1 | 85 | | -0.705035 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.127748 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.127748 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080654 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.187681
Printed all double excitations greater than 0.069106
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= 0.677039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597952 16.271095
2 0.677133 18.425716
Converged root to diff. -0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.700410349334078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3278 %
Double Excitation Contribution : 7.6722 %
||T1||/||T2|| : 3.4690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.942155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070099 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055618 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055618 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.100772 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.100772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192175
Printed all double excitations greater than 0.055397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9934 %
Double Excitation Contribution : 7.0066 %
||T1||/||T2|| : 3.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.655817 |
| 2 2 | 1 1 | 55 | | -0.330535 |
| 3 3 | 1 1 | 70 | | -0.330535 |
| 5 5 | 1 1 | 85 | | 0.516979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.058596 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056059 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192866
Printed all double excitations greater than 0.052940
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.597952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598041 16.273511
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.779502423131376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3916 %
Double Excitation Contribution : 7.6084 %
||T1||/||T2|| : 3.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.942519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.069579 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055341 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055341 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.100256 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.100256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192241
Printed all double excitations greater than 0.055167
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.690114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5536344083 15.0651585951
2 0.6570413236 17.8790038992
3 0.6829381952 18.5836936221
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.823908547733225
@@ 1 2 -108.720501632361703
@@ 1 3 -108.694604760764079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1598 %
Double Excitation Contribution (+/-): 0.4611 % / 1.3791 %
||T1||/||T2|| : 7.3036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.948851 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046146 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.027131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0268 %
Double Excitation Contribution (+/-): 0.3289 % / 1.6443 %
||T1||/||T2|| : 7.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.758914 |
| 5 5 | 1 1 | 85 | | -0.600844 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.029429 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.029429 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030989 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6041 %
Double Excitation Contribution (+/-): 0.4170 % / 0.9789 %
||T1||/||T2|| : 8.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.680129 |
| 3 3 | 1 1 | 70 | | 0.680129 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023630
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= 0.682938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553623 15.064849
2 0.657031 17.878723
3 0.682949 18.583995
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.694593677564683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1597 %
Double Excitation Contribution (+/-): 0.4611 % / 1.3792 %
||T1||/||T2|| : 7.3034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.948866 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046148 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.027131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0269 %
Double Excitation Contribution (+/-): 0.3289 % / 1.6442 %
||T1||/||T2|| : 7.0485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.758913 |
| 5 5 | 1 1 | 85 | | -0.600862 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.029429 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.029429 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030989 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6041 %
Double Excitation Contribution (+/-): 0.4170 % / 0.9788 %
||T1||/||T2|| : 8.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.680133 |
| 3 3 | 1 1 | 70 | | 0.680133 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023630
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= 0.657031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553663 15.065946
2 0.657074 17.879906
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.720468489830566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1640 %
Double Excitation Contribution (+/-): 0.4598 % / 1.3762 %
||T1||/||T2|| : 7.3121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.948916 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046083 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0320 %
Double Excitation Contribution (+/-): 0.3279 % / 1.6401 %
||T1||/||T2|| : 7.0579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.758903 |
| 5 5 | 1 1 | 85 | | -0.600920 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.029378 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.029378 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030956 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028057
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553778 15.069053
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553778 15.069057
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 -108.823765269355491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1804 %
Double Excitation Contribution (+/-): 0.4555 % / 1.3642 %
||T1||/||T2|| : 7.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.949063 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.045813 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.045813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026979
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.659446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5254205211 14.2974196714
2 0.6341742543 17.2567592908
3 0.6501071332 17.6903149797
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.852122434897353
@@ 2 2 -108.743368701659818
@@ 2 3 -108.727435822776286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0025 %
Double Excitation Contribution : 14.9975 %
||T1||/||T2|| : 2.3807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.892667 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.142503 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.079059 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.242752 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088822 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.105148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184394
Printed all double excitations greater than 0.077453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8955 %
Double Excitation Contribution : 7.1045 %
||T1||/||T2|| : 3.6160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.195981 |
| 2 1 | 1 2 | 16 | | 0.936173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086378 |
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.054894 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094714 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192765
Printed all double excitations greater than 0.053309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7762 %
Double Excitation Contribution : 5.2238 %
||T1||/||T2|| : 4.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.942352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073381 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054621 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056356 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194706
Printed all double excitations greater than 0.045711
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= 0.650107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525445 14.298082
2 0.634185 17.257042
3 0.650147 17.691405
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.727395765898635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0182 %
Double Excitation Contribution : 14.9818 %
||T1||/||T2|| : 2.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.892759 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.142397 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.079024 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.242600 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088788 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.105085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184411
Printed all double excitations greater than 0.077413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9014 %
Double Excitation Contribution : 7.0986 %
||T1||/||T2|| : 3.6176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.196005 |
| 2 1 | 1 2 | 16 | | 0.936202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086321 |
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.054869 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094669 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192771
Printed all double excitations greater than 0.053287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7802 %
Double Excitation Contribution : 5.2198 %
||T1||/||T2|| : 4.2612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.942394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073342 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054589 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056324 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045694
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= 0.634185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525487 14.299224
2 0.634198 17.257407
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.743344887066129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0488 %
Double Excitation Contribution : 14.9512 %
||T1||/||T2|| : 2.3850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.892932 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.142200 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.078936 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.242284 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088724 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.104929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184444
Printed all double excitations greater than 0.077333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9126 %
Double Excitation Contribution : 7.0874 %
||T1||/||T2|| : 3.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.195997 |
| 2 1 | 1 2 | 16 | | 0.936268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086206 |
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.054826 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094575 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192782
Printed all double excitations greater than 0.053244
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525765 14.306805
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525765 14.306789
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.851778109844361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2416 %
Double Excitation Contribution : 14.7584 %
||T1||/||T2|| : 2.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.894015 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.141006 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.078404 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.240315 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088299 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.103934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.184653
Printed all double excitations greater than 0.076833
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.651202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4398545358 11.9690507697
2 0.6177310529 16.8093170202
3 0.6438965957 17.5213176580
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.937688420214215
@@ 2 2 -108.759811903047066
@@ 2 3 -108.733646360264004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7715 %
Double Excitation Contribution (+/-): 0.3022 % / 1.9263 %
||T1||/||T2|| : 6.6237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.943045 |
| 6 5 | 2 1 | 67 | | -0.277684 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.034115 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.073077 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033993 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037538 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1691 %
Double Excitation Contribution (+/-): 0.4118 % / 1.4191 %
||T1||/||T2|| : 7.3224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.559106 |
| 2 1 | 1 2 | 16 | | 0.798576 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027676 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039081 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9845 %
Double Excitation Contribution (+/-): 0.3473 % / 1.6681 %
||T1||/||T2|| : 6.9726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.802845 |
| 2 1 | 1 2 | 16 | | -0.550245 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033654 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.031689 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.029271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028393
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= 0.643897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439845 11.968799
2 0.617723 16.809086
3 0.643900 17.521408
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.733643037870749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7715 %
Double Excitation Contribution (+/-): 0.3022 % / 1.9263 %
||T1||/||T2|| : 6.6237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.943046 |
| 6 5 | 2 1 | 67 | | -0.277681 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.034115 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.073078 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033993 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037539 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1685 %
Double Excitation Contribution (+/-): 0.4118 % / 1.4197 %
||T1||/||T2|| : 7.3212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.558637 |
| 2 1 | 1 2 | 16 | | 0.798910 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027678 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039099 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9850 %
Double Excitation Contribution (+/-): 0.3473 % / 1.6677 %
||T1||/||T2|| : 6.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.803103 |
| 2 1 | 1 2 | 16 | | -0.549860 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033652 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.031683 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.029252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028390
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= 0.617723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439897 11.970210
2 0.617783 16.810729
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.759760007038082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7783 %
Double Excitation Contribution (+/-): 0.3013 % / 1.9204 %
||T1||/||T2|| : 6.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.943091 |
| 6 5 | 2 1 | 67 | | -0.277652 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.034032 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.072911 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033945 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030694 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037461 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1744 %
Double Excitation Contribution (+/-): 0.4106 % / 1.4151 %
||T1||/||T2|| : 7.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.558501 |
| 2 1 | 1 2 | 16 | | 0.799047 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027621 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039020 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027023
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440137 11.976738
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440137 11.976745
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.937405676225424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8143 %
Double Excitation Contribution (+/-): 0.2975 % / 1.8881 %
||T1||/||T2|| : 6.6897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.943332 |
| 6 5 | 2 1 | 67 | | -0.277456 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.033665 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071978 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033669 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030377 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037095 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029568
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.659446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5254205211 14.2974196714
2 0.6341742543 17.2567592908
3 0.6501071332 17.6903149797
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.852122434897367
@@ 3 2 -108.743368701659904
@@ 3 3 -108.727435822776272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0025 %
Double Excitation Contribution : 14.9975 %
||T1||/||T2|| : 2.3807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.892667 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.242752 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088822 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.079059 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.142503 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.105148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184394
Printed all double excitations greater than 0.077453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8955 %
Double Excitation Contribution : 7.1045 %
||T1||/||T2|| : 3.6160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.195981 |
| 3 1 | 1 2 | 16 | | 0.936173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086378 |
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.054894 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091499 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192765
Printed all double excitations greater than 0.053309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7762 %
Double Excitation Contribution : 5.2238 %
||T1||/||T2|| : 4.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.942352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054621 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073381 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056356 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194706
Printed all double excitations greater than 0.045711
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= 0.650107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525445 14.298082
2 0.634185 17.257042
3 0.650147 17.691405
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.727395765898621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0182 %
Double Excitation Contribution : 14.9818 %
||T1||/||T2|| : 2.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.892759 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.242600 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088788 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.079024 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.142397 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.105085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184411
Printed all double excitations greater than 0.077413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9014 %
Double Excitation Contribution : 7.0986 %
||T1||/||T2|| : 3.6176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.196005 |
| 3 1 | 1 2 | 16 | | 0.936202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086321 |
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.054869 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091453 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192771
Printed all double excitations greater than 0.053287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7802 %
Double Excitation Contribution : 5.2198 %
||T1||/||T2|| : 4.2612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.942394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054589 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073342 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056324 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045694
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= 0.634185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525487 14.299224
2 0.634198 17.257407
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.743344887066215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0488 %
Double Excitation Contribution : 14.9512 %
||T1||/||T2|| : 2.3850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.892932 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.242284 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088724 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.078936 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.142200 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.104929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.184444
Printed all double excitations greater than 0.077333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9126 %
Double Excitation Contribution : 7.0874 %
||T1||/||T2|| : 3.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.195997 |
| 3 1 | 1 2 | 16 | | 0.936268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086206 |
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.054826 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091366 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192782
Printed all double excitations greater than 0.053244
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525765 14.306805
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525765 14.306789
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.851778109844389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2416 %
Double Excitation Contribution : 14.7584 %
||T1||/||T2|| : 2.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.894015 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.240315 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088299 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.078404 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.141006 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.103934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.184653
Printed all double excitations greater than 0.076833
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.651202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4398545358 11.9690507697
2 0.6177310529 16.8093170202
3 0.6438965957 17.5213176580
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.937688420214243
@@ 3 2 -108.759811903047108
@@ 3 3 -108.733646360264018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7715 %
Double Excitation Contribution (+/-): 0.3022 % / 1.9263 %
||T1||/||T2|| : 6.6237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.943045 |
| 7 5 | 2 1 | 67 | | -0.277684 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037538 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.073077 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033993 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.034115 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1691 %
Double Excitation Contribution (+/-): 0.4118 % / 1.4191 %
||T1||/||T2|| : 7.3224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.559106 |
| 3 1 | 1 2 | 16 | | 0.798576 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027676 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041724 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9845 %
Double Excitation Contribution (+/-): 0.3473 % / 1.6681 %
||T1||/||T2|| : 6.9726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.802845 |
| 3 1 | 1 2 | 16 | | -0.550245 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033654 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.031689 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.029271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028393
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= 0.643897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439845 11.968799
2 0.617723 16.809086
3 0.643900 17.521408
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.733643037870777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7715 %
Double Excitation Contribution (+/-): 0.3022 % / 1.9263 %
||T1||/||T2|| : 6.6237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.943046 |
| 7 5 | 2 1 | 67 | | -0.277681 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037539 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.073078 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033993 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.034115 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1685 %
Double Excitation Contribution (+/-): 0.4118 % / 1.4197 %
||T1||/||T2|| : 7.3212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.558637 |
| 3 1 | 1 2 | 16 | | 0.798910 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027678 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041739 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9850 %
Double Excitation Contribution (+/-): 0.3473 % / 1.6677 %
||T1||/||T2|| : 6.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.803103 |
| 3 1 | 1 2 | 16 | | -0.549860 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033652 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.031683 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.029252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028390
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= 0.617723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439897 11.970210
2 0.617783 16.810729
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.759760007038125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7783 %
Double Excitation Contribution (+/-): 0.3013 % / 1.9204 %
||T1||/||T2|| : 6.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.943091 |
| 7 5 | 2 1 | 67 | | -0.277652 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037461 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030694 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.072911 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033945 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.034032 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1744 %
Double Excitation Contribution (+/-): 0.4106 % / 1.4151 %
||T1||/||T2|| : 7.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.558501 |
| 3 1 | 1 2 | 16 | | 0.799047 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027621 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041656 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027023
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440137 11.976738
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440137 11.976745
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.937405676225453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8143 %
Double Excitation Contribution (+/-): 0.2975 % / 1.8881 %
||T1||/||T2|| : 6.6897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.943332 |
| 7 5 | 2 1 | 67 | | -0.277456 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037095 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030377 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071978 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033669 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.033665 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029568
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.897280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6992611782 19.0278645829
2 0.7040504095 19.1581861949
3 0.7867297226 21.4080047517
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.678281777802994
@@ 4 2 -108.673492546538185
@@ 4 3 -108.590813233371222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4102 %
Double Excitation Contribution : 5.5898 %
||T1||/||T2|| : 4.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.683592 |
| 3 2 | 1 1 | 17 | | 0.683592 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047413 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194330
Printed all double excitations greater than 0.047285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6860 %
Double Excitation Contribution : 5.3140 %
||T1||/||T2|| : 4.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.684704 |
| 3 2 | 1 1 | 17 | | -0.684704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010519 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010519 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014608 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.011187 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011729 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011031 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014608 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011187 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011031 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025298 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015414 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036831 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.017809 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014608 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011031 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011187 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011729 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014608 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011031 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.011187 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.016719 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016719 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016719 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.016719 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.033582 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010900 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025298 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036831 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015414 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.017809 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.033582 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010900 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009403 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043371 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012958 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017487 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043371 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020577 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036564 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023535 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021313 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.031715 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.011288 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021792 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.010523 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009403 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043371 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020577 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036564 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023535 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043371 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012958 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017487 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021313 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.031715 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.011288 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021792 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.010523 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014784 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010395 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014656 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009930 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.039416 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.019429 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014784 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010395 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010091 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014656 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009930 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.039416 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.019429 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010091 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010847 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010847 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.021972 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.014143 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.033522 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016054 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011864 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012026 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009654 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.021972 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.017621 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.030044 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016054 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.010826 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012026 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.021972 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.017621 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.030044 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016054 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.010826 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021972 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.014143 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.033522 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016054 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011864 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.009221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0319 %
Double Excitation Contribution : 97.9681 %
||T1||/||T2|| : 0.1440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | -0.135612 |
| 8 5 | 1 1 | 47 | | 0.030955 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.370376 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.832862 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.232250 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.232250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.028509
Printed all double excitations greater than 0.197958
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= 0.786730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699717 19.040255
2 0.704519 19.170938
3 0.790405 21.508004
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= 0.790405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699704 19.039924
2 0.704506 19.170596
3 0.790287 21.504796
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= 0.790287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699705 19.039935
2 0.704507 19.170607
3 0.790290 21.504898
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.587252462247548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4637 %
Double Excitation Contribution : 5.5363 %
||T1||/||T2|| : 4.1307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.683782 |
| 3 2 | 1 1 | 17 | | 0.683782 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047117 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194385
Printed all double excitations greater than 0.047059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7425 %
Double Excitation Contribution : 5.2575 %
||T1||/||T2|| : 4.2451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.684906 |
| 3 2 | 1 1 | 17 | | -0.684906 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010512 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010512 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014579 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.011185 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011660 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011007 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014579 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011185 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011007 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025227 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015385 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036412 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.017658 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014579 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011007 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011185 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011660 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014579 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011007 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.011185 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.016673 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016673 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016673 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.016673 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.033269 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010824 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025227 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036412 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015385 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.017658 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.033269 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010824 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009392 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043080 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012949 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017424 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043080 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020507 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036291 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023356 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021268 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.031525 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.011262 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021727 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.010506 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009392 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043080 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020507 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036291 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023356 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043080 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012949 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017424 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021268 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.031525 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.011262 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021727 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.010506 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014659 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010354 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014617 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009911 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038948 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.019255 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014659 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010354 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010075 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014617 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009911 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038948 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.019255 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010075 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010844 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010844 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.021737 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.014083 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.033357 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016034 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011839 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.011900 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009639 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.021737 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.017511 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.029929 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016034 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.010812 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.011900 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.021737 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.017511 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.029929 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016034 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.010812 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021737 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.014083 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.033357 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016034 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011839 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194672
Printed all double excitations greater than 0.009172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1222 %
Double Excitation Contribution : 97.8778 %
||T1||/||T2|| : 0.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | -0.138777 |
| 8 5 | 1 1 | 47 | | 0.031457 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.373689 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.830524 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.232481 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.232481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.029135
Printed all double excitations greater than 0.197866
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= 0.704507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700034 19.048899
2 0.704845 19.179809
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= 0.704845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700033 19.048870
2 0.704844 19.179780
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.672699004901432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5010 %
Double Excitation Contribution : 5.4990 %
||T1||/||T2|| : 4.1455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.683915 |
| 3 2 | 1 1 | 17 | | 0.683915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046915 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194423
Printed all double excitations greater than 0.046900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7817 %
Double Excitation Contribution : 5.2183 %
||T1||/||T2|| : 4.2618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.685045 |
| 3 2 | 1 1 | 17 | | -0.685045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010508 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010508 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014559 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.011184 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011612 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010988 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014559 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011184 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010988 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025176 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015365 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036134 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.017558 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014559 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010988 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011184 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011612 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014559 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010988 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.011184 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.016638 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016638 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016638 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.016638 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.033059 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010775 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025176 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036134 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015365 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.017558 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.033059 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010775 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009384 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042877 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012942 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017380 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042877 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020458 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036106 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023233 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021237 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.031395 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.011243 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021682 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.010494 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009384 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042877 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020458 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036106 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023233 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042877 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012942 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017380 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021237 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.031395 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.011243 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021682 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.010494 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014577 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010326 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014588 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009897 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038641 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.019142 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014577 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010326 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010065 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014588 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009897 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038641 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.019142 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010065 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010843 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010843 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.021547 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.014034 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.033230 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016017 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011817 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.011825 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009626 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.021547 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.017426 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.029838 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016017 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.010799 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.011825 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.021547 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.017426 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.029838 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016017 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.010799 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021547 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.014034 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.033230 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016017 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011817 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194712
Printed all double excitations greater than 0.009137
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.700033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700048 19.049279
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.677494814993025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5010 %
Double Excitation Contribution : 5.4990 %
||T1||/||T2|| : 4.1455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.683915 |
| 3 2 | 1 1 | 17 | | 0.683915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046915 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194423
Printed all double excitations greater than 0.046900
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.933248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6925942338 18.8464477977
2 0.7045053453 19.1705656277
3 0.7610308302 20.7087023161
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.684948722191777
@@ 4 2 -108.673037610741460
@@ 4 3 -108.616512125800327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4530 %
Double Excitation Contribution (+/-): 0.2866 % / 1.2605 %
||T1||/||T2|| : 7.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697189 |
| 3 2 | 1 1 | 17 | | 0.697189 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005058 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005058 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006266 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007404 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005633 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005536 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005099 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012154 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007581 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017249 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008505 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007404 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005536 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005633 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006266 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008791 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008928 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008791 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011939 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017545 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005431 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005198 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005099 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012154 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017249 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007581 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008505 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011939 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017545 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005198 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005431 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.005004 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006638 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020206 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006886 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008925 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019530 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010369 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010257 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012556 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.019197 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010776 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011884 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008754 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010925 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011761 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016302 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005069 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005944 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005990 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011068 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005384 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005004 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006638 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019530 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010257 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012556 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019197 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010776 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011884 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020206 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006886 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008925 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008754 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010925 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011761 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016302 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005069 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005944 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005990 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011068 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005384 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010369 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008427 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005239 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007365 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019105 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009458 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008427 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005239 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005661 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007365 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.019105 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009458 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005661 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005307 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005307 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016700 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008465 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008851 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019632 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008598 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006781 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007170 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006759 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005411 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010061 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007170 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010061 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006759 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016700 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008851 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008465 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019632 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008598 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006781 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.004975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2672 %
Double Excitation Contribution (+/-): 0.3081 % / 1.4246 %
||T1||/||T2|| : 7.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697592 |
| 3 2 | 1 1 | 17 | | -0.697592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006038 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005279 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005279 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006473 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006473 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005682 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012929 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007885 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.018261 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009131 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006473 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006473 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010995 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.006131 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.006131 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006244 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.007084 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006244 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.013545 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.018009 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005539 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005682 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012929 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.018261 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007885 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009131 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.013545 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.018009 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005539 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005310 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006762 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022279 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007002 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009122 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.021201 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011773 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010287 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012609 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019483 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010599 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011826 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008717 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010916 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011701 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016382 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005948 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005941 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011144 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005402 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005310 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006762 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.021201 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010287 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012609 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019483 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010599 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011826 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022279 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007002 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009122 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008717 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010916 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011701 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016382 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005948 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005941 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011144 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005402 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011773 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.008359 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.005449 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007282 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019622 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009936 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008359 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005449 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005745 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007282 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.019622 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009936 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005745 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005369 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005369 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.019611 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.009993 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.013162 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021873 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.010563 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007741 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006464 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006268 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009935 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.006464 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009935 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.019611 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.013162 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009993 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.021873 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.010563 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007741 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.005265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0441 %
Double Excitation Contribution (+/-): 0.8254 % / 99.1305 %
||T1||/||T2|| : 0.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.014332 |
| 3 2 | 1 1 | 17 | | -0.014332 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.363150 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.832355 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.246593 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.246593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.004201
Printed all double excitations greater than 0.199956
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= 0.761031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693285 18.865244
2 0.705229 19.190246
3 0.767059 20.872725
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= 0.767059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693274 18.864941
2 0.705218 19.189945
3 0.766860 20.867319
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= 0.766860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693274 18.864951
2 0.705218 19.189955
3 0.766866 20.867498
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.610676508383563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4807 %
Double Excitation Contribution (+/-): 0.2821 % / 1.2372 %
||T1||/||T2|| : 8.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697278 |
| 3 2 | 1 1 | 17 | | 0.697278 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005053 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005053 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006246 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007379 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005630 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005511 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005077 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012098 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007557 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016965 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008404 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007379 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005511 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005630 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006246 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008736 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008871 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008736 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011731 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017269 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005349 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005116 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005077 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012098 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016965 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007557 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008404 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011731 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017269 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005116 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005349 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004990 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006629 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019973 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006880 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008876 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019299 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010311 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010202 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012403 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018973 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010629 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011750 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008722 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010890 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011622 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016154 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005036 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005921 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005952 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011017 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005371 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004990 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006629 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019299 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010202 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012403 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018973 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010629 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011750 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019973 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006880 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008876 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008722 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010890 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011622 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016154 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005036 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005921 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005952 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011017 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005371 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010311 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008297 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005207 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007330 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004944 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018781 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009340 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008297 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005207 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005643 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007330 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004944 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018781 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009340 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005643 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005307 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005307 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016321 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008385 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008727 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019440 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008565 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006745 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007028 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006625 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005391 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010061 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007028 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010061 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006625 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016321 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008727 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008385 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019440 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008565 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006745 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.004930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2988 %
Double Excitation Contribution (+/-): 0.3031 % / 1.3981 %
||T1||/||T2|| : 7.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697700 |
| 3 2 | 1 1 | 17 | | -0.697700 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006044 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005274 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005274 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006454 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006454 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005652 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012868 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007859 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017939 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009017 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006454 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006454 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010840 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.006067 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.006067 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006221 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.007051 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006221 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.013313 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017712 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005456 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005652 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012868 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017939 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007859 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009017 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.013313 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.017712 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005456 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005299 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006753 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022039 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006995 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009070 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020965 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011708 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010230 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012447 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019251 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010443 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011682 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008683 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010879 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011555 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016228 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005927 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005900 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011091 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005388 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005299 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006753 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020965 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010230 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012447 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019251 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010443 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011682 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022039 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006995 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009070 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008683 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010879 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011555 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016228 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005927 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005900 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011091 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005388 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011708 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.008226 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.005409 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007242 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019254 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009799 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008226 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005409 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005726 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007242 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.019254 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009799 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005726 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005363 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005363 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.019213 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.009904 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.013024 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021674 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.010530 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007701 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006347 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006246 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009956 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.006347 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009956 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.019213 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.013024 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009904 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.021674 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.010530 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007701 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.005217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0290 %
Double Excitation Contribution (+/-): 0.8232 % / 99.1478 %
||T1||/||T2|| : 0.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.011404 |
| 2 3 | 2 1 | 33 | | -0.003549 |
| 3 2 | 1 1 | 17 | | -0.011404 |
| 3 2 | 2 1 | 18 | | 0.003549 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.368788 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.829603 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.246956 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.246956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.003407
Printed all double excitations greater than 0.199971
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= 0.705218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693491 18.870853
2 0.705442 19.196060
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= 0.705442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693491 18.870842
2 0.705442 19.196049
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.672101114535195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4880 %
Double Excitation Contribution (+/-): 0.2808 % / 1.2312 %
||T1||/||T2|| : 8.0709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697301 |
| 3 2 | 1 1 | 17 | | 0.697301 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005052 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005052 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006240 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007371 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005630 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005504 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005071 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012076 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007547 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016877 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008371 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007371 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005504 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005630 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006240 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008720 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008850 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008720 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011680 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017211 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005336 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005093 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005071 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012076 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016877 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007547 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008371 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011680 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017211 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005093 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005336 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004984 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006627 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019898 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006878 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008859 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019226 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010297 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010185 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012354 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018899 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010579 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011704 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008713 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010879 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011575 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016103 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005027 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005915 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005940 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010999 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005365 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004984 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006627 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019226 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010185 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012354 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018899 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010579 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011704 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019898 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006878 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008859 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008713 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010879 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011575 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016103 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005027 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005915 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005940 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010999 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005365 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010297 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008280 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005203 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007317 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004936 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018696 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009308 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008280 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005203 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005636 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007317 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004936 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018696 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009308 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005636 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005304 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005304 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016263 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008367 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008707 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019401 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008557 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006739 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007010 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006609 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005388 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010059 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007010 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010059 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006609 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016263 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008707 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008367 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019401 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008557 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006739 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.004918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3071 %
Double Excitation Contribution (+/-): 0.3016 % / 1.3912 %
||T1||/||T2|| : 7.6204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697727 |
| 3 2 | 1 1 | 17 | | -0.697727 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006049 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005273 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005273 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006448 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006448 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005644 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012846 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007850 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017844 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.008985 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006448 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006448 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010794 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.006046 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.006046 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006217 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.007040 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006217 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.013253 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017644 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005441 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005644 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012846 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017844 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007850 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008985 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.013253 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.017644 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005441 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005294 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006751 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.021962 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006993 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009052 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020891 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011690 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010213 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012396 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019178 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010393 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011636 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008673 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010868 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011508 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016178 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005920 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005888 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011074 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005384 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005294 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006751 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020891 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010213 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012396 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019178 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010393 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011636 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.021962 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006993 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009052 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008673 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010868 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011508 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016178 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005920 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005888 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011074 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005384 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011690 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.008204 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.005402 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007226 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019155 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009764 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008204 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005402 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005718 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007226 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.019155 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009764 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005718 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005360 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005360 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.019158 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.009881 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.013001 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021636 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.010523 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007695 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006324 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006243 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009945 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.006324 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009945 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.019158 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.013001 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009881 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.021636 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.010523 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007695 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.005204
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.693491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693537 18.872113
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.684005526719133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4896 %
Double Excitation Contribution (+/-): 0.2805 % / 1.2299 %
||T1||/||T2|| : 8.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697307 |
| 3 2 | 1 1 | 17 | | 0.697307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005052 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005052 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006236 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007368 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005628 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005503 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005069 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012073 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007546 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016863 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008366 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007368 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005503 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005628 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006236 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008716 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008846 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008716 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011669 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017197 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005332 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005089 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005069 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012073 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016863 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007546 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008366 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011669 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017197 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005089 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005332 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004985 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006625 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019888 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006876 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008856 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019215 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010290 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010180 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012347 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018888 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010573 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011698 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008710 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010876 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011570 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016097 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005025 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005913 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005937 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010996 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005364 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004985 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006625 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019215 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010180 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012347 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018888 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010573 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011698 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019888 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006876 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008856 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008710 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010876 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011570 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016097 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005025 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005913 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005937 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010996 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005364 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010290 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008274 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005202 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007316 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004936 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018680 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009302 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008274 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005202 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005635 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007316 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004936 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018680 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009302 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005635 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005305 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005305 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016236 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008363 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008698 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019388 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008555 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006736 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007004 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006603 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005387 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010060 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007004 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010060 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006603 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016236 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008698 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008363 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019388 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008555 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006736 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.004916
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.632063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4535697904 12.3422618313
2 0.5875337603 15.9876068885
3 0.6227345802 16.9454699224
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.923973165643190
@@ 5 2 -108.790009195672226
@@ 5 3 -108.754808375806348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9399 %
Double Excitation Contribution : 4.0601 %
||T1||/||T2|| : 4.8611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.669050 |
| 7 3 | 1 1 | 73 | | 0.669050 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068854 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.040299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2691 %
Double Excitation Contribution : 5.7309 %
||T1||/||T2|| : 4.0558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.379595 |
| 5 1 | 1 2 | 29 | | 0.623005 |
| 6 2 | 1 1 | 57 | | 0.441498 |
| 7 3 | 1 1 | 73 | | 0.441498 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059045 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047921 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194185
Printed all double excitations greater than 0.047879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5421 %
Double Excitation Contribution : 7.4579 %
||T1||/||T2|| : 3.5226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.331921 |
| 5 1 | 1 2 | 29 | | 0.703741 |
| 6 2 | 1 1 | 57 | | -0.375539 |
| 7 3 | 1 1 | 73 | | -0.375539 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056662 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087571 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.056369 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.056369 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192398
Printed all double excitations greater than 0.054618
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= 0.622735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453608 12.343293
2 0.587571 15.988614
3 0.622770 16.946433
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.754772983431891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9399 %
Double Excitation Contribution : 4.0601 %
||T1||/||T2|| : 4.8611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.669050 |
| 7 3 | 1 1 | 73 | | 0.669050 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068854 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.040299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2716 %
Double Excitation Contribution : 5.7284 %
||T1||/||T2|| : 4.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.379442 |
| 5 1 | 1 2 | 29 | | 0.623480 |
| 6 2 | 1 1 | 57 | | 0.441244 |
| 7 3 | 1 1 | 73 | | 0.441244 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059051 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047885 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194187
Printed all double excitations greater than 0.047868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5492 %
Double Excitation Contribution : 7.4508 %
||T1||/||T2|| : 3.5244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.332262 |
| 5 1 | 1 2 | 29 | | 0.703351 |
| 6 2 | 1 1 | 57 | | -0.375800 |
| 7 3 | 1 1 | 73 | | -0.375800 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056576 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087497 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.056342 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.056342 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192405
Printed all double excitations greater than 0.054592
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= 0.587571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453760 12.347426
2 0.587704 15.992234
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= 0.587704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453759 12.347412
2 0.587703 15.992223
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.789839573471667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9496 %
Double Excitation Contribution : 4.0504 %
||T1||/||T2|| : 4.8671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.669079 |
| 7 3 | 1 1 | 73 | | 0.669079 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068631 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2811 %
Double Excitation Contribution : 5.7189 %
||T1||/||T2|| : 4.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.379430 |
| 5 1 | 1 2 | 29 | | 0.625237 |
| 6 2 | 1 1 | 57 | | 0.440066 |
| 7 3 | 1 1 | 73 | | 0.440066 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194197
Printed all double excitations greater than 0.047829
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454299 12.362103
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454297 12.362049
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.923245983811597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9778 %
Double Excitation Contribution : 4.0222 %
||T1||/||T2|| : 4.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.669150 |
| 7 3 | 1 1 | 73 | | 0.669150 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067985 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040111
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.584984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3632363622 9.8841642101
2 0.4049301778 11.0187106465
3 0.5807793492 15.8038100114
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.014306593825452
@@ 5 2 -108.972612778190054
@@ 5 3 -108.796763606829131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.1642 % / 0.5027 %
||T1||/||T2|| : 12.2048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.661428 |
| 6 2 | 2 1 | 58 | | -0.229912 |
| 7 3 | 1 1 | 73 | | 0.661428 |
| 7 3 | 2 1 | 74 | | -0.229912 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011386 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006565 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008616 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005759 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004183 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004903 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003556 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003685 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.007013 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004538 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003889 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003415 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003556 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004538 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003889 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003685 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.007013 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003415 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008616 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008829 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005759 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005516 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005441 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003579 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003305 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003283 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005522 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011386 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006565 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004183 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004903 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003381 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003381 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003775 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003407 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004017 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003757 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008544 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004019 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008544 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004019 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008996 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005672 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003473 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008996 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005672 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003473 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003757 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004878 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003910 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003551 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004154 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007341 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004443 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003314 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004276 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009617 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004829 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009571 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003880 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003647 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003811 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006176 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009571 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003880 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006176 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006412 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003611 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004190 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003775 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003407 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004017 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008996 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005672 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003757 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004019 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003551 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004154 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008544 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004019 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003473 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003757 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008996 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005672 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003473 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004878 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003910 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008544 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009571 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003880 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006176 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003314 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006412 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003611 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004276 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009617 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004829 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009571 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003880 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003647 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003811 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006176 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007341 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004443 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004190 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003556 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003556 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008829 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005522 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005516 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005441 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003579 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003305 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2954 %
Double Excitation Contribution (+/-): 0.1250 % / 0.5796 %
||T1||/||T2|| : 11.8709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.669349 |
| 6 2 | 2 1 | 58 | | 0.210899 |
| 7 3 | 1 1 | 73 | | 0.669349 |
| 7 3 | 2 1 | 74 | | -0.210899 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011562 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006484 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011309 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007041 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005098 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007713 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003914 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006879 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003411 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004382 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004623 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004032 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003750 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004187 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003397 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003370 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004005 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006312 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005598 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004145 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003463 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003397 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003370 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005598 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004145 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004005 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006312 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003463 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006399 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011309 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005703 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007713 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003914 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006879 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003411 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004623 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004032 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003750 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004187 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007041 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011562 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006484 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005098 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004382 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003901 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004100 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003724 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008450 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004028 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009133 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005931 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003489 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004522 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004021 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.005110 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005034 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004131 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004393 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004130 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007936 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004646 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003422 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004594 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004650 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009955 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004877 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009416 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003787 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003628 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003690 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003967 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.006118 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004191 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003901 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004100 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004522 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004021 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004393 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004130 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008450 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004028 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003724 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009133 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005931 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003489 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005110 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005034 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004131 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003422 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004594 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003628 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004650 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009955 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004877 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009416 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003787 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003690 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003967 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006118 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007936 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004646 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004191 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004244 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004985 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003980 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.005450 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.004515 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005492 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003895 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005878 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004037 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004244 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004985 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003980 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.005450 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006399 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.004515 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005703 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005492 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003895 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005878 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.003358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2067 %
Double Excitation Contribution (+/-): 0.3613 % / 1.4320 %
||T1||/||T2|| : 7.4002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.308447 |
| 5 1 | 1 2 | 29 | | 0.913528 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029218 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.040711 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.040711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026783
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= 0.580779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363242 9.884330
2 0.404939 11.018964
3 0.580774 15.803671
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.796768728843375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.1642 % / 0.5026 %
||T1||/||T2|| : 12.2049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.661427 |
| 6 2 | 2 1 | 58 | | -0.229912 |
| 7 3 | 1 1 | 73 | | 0.661427 |
| 7 3 | 2 1 | 74 | | -0.229912 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011386 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006565 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008616 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005759 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004183 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004904 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003556 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003685 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.007013 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004538 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003889 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003415 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003556 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004538 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003889 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003685 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.007013 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003415 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008616 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008829 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005759 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005516 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005440 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003579 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003305 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003283 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005522 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011386 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006565 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004183 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004904 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003381 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003381 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003775 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003407 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004017 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003757 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008544 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004019 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008544 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004019 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008996 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005672 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003473 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008996 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005672 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003473 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003757 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004878 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003910 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003551 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004154 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007341 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004443 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003314 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004276 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009617 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004829 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009571 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003880 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003647 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003811 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006176 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009571 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003880 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006176 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006412 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003611 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004190 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003775 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003407 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004017 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008996 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005672 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003757 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004019 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003551 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004154 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008544 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004019 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003473 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003757 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008996 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005672 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003473 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004878 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003910 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008544 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009571 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003880 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006176 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003314 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006412 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003611 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004276 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009617 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004829 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009571 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003880 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003647 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003811 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006176 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007341 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004443 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004190 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003556 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003556 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008829 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005522 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005516 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005440 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003579 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003305 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2954 %
Double Excitation Contribution (+/-): 0.1250 % / 0.5796 %
||T1||/||T2|| : 11.8709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.669349 |
| 6 2 | 2 1 | 58 | | 0.210899 |
| 7 3 | 1 1 | 73 | | 0.669349 |
| 7 3 | 2 1 | 74 | | -0.210899 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011562 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006484 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011309 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007041 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005098 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007713 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003914 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006879 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003411 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004382 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004623 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004032 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003750 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004187 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003397 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003370 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004005 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006312 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005598 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004145 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003463 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003397 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003370 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005598 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004145 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004005 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006312 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003463 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006399 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011309 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005703 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007713 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003914 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006879 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003411 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004623 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004032 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003750 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004187 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007041 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011562 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006484 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005098 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004382 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003901 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004100 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003724 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008450 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004028 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009133 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005931 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003489 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004522 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004021 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.005110 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005034 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004131 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004393 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004130 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007936 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004646 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003422 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004594 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004650 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009955 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004877 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009416 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003787 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003628 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003690 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003967 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.006118 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004191 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003901 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004100 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004522 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004021 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004393 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004130 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008450 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004028 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003724 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009133 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005931 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003489 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005110 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005034 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004131 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003422 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004594 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003628 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004650 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009955 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004877 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009416 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003787 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003690 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003967 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006118 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007936 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004646 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004191 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004244 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004985 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003980 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.005450 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.004515 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005492 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003895 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005878 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004037 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004244 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004985 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003980 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.005450 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006399 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.004515 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005703 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005492 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003895 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005878 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.003358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2067 %
Double Excitation Contribution (+/-): 0.3613 % / 1.4320 %
||T1||/||T2|| : 7.4002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.308447 |
| 5 1 | 1 2 | 29 | | 0.913528 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029218 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.040711 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.040711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026783
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= 0.404939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363580 9.893511
2 0.405400 11.031483
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= 0.405400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363579 9.893494
2 0.405399 11.031458
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.972144313859559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3366 %
Double Excitation Contribution (+/-): 0.1635 % / 0.4999 %
||T1||/||T2|| : 12.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.661353 |
| 6 2 | 2 1 | 58 | | -0.230084 |
| 7 3 | 1 1 | 73 | | 0.661353 |
| 7 3 | 2 1 | 74 | | -0.230084 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011305 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006541 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008541 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005735 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004162 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004885 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003548 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003654 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006970 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004487 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003870 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003405 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003548 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004487 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003870 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003654 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006970 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003405 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008541 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008814 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005735 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005490 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005427 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003570 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003298 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003276 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005529 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011305 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006541 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004162 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004885 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003376 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003376 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003773 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003400 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004015 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003753 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008508 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004018 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008508 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004018 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008973 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005668 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003470 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008973 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005668 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003470 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003753 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005333 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004861 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003900 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003532 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004124 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007291 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004420 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003309 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004250 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009582 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004815 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009547 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003873 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003634 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003801 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006172 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009547 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003873 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006172 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006396 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003609 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004182 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003773 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003400 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004015 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008973 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005668 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003753 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004018 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003532 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004124 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008508 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004018 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003470 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003753 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008973 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005668 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003470 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005333 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004861 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003900 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008508 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009547 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003873 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006172 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003309 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006396 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003609 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004250 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009582 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004815 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009547 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003873 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003634 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003801 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006172 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007291 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004420 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004182 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003548 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003548 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008814 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005529 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005490 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005427 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003570 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003298 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2988 %
Double Excitation Contribution (+/-): 0.1242 % / 0.5770 %
||T1||/||T2|| : 11.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.669316 |
| 6 2 | 2 1 | 58 | | 0.211011 |
| 7 3 | 1 1 | 73 | | 0.669316 |
| 7 3 | 2 1 | 74 | | -0.211011 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011476 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006458 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011304 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007056 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005077 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007679 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003917 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006869 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003411 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004358 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004613 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004027 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003741 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004180 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003389 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003366 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003972 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006270 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005544 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004129 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003455 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003389 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003366 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005544 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004129 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003972 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006270 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003455 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006326 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011304 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005675 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007679 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003917 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006869 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003411 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004613 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004027 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003741 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004180 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007056 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011476 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006458 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005077 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004358 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003899 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004099 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003718 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008413 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004027 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009109 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005927 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003486 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004512 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004019 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.005092 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005018 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004122 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004370 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004103 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007889 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004626 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003418 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004584 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004623 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009921 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004863 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009388 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003778 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003623 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003677 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003958 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.006112 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004181 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003899 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004099 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004512 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004019 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004370 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004103 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008413 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004027 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003718 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009109 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005927 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003486 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005092 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005018 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004122 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003418 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004584 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003623 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004623 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009921 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004863 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009388 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003778 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003677 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003958 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006112 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007889 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004626 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004181 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004233 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004972 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003977 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.005425 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.004490 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005489 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003881 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005861 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004033 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004233 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004972 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003977 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.005425 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006326 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.004490 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005675 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005489 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003881 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005861 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.003349
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363656 9.895594
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.013886550716038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3374 %
Double Excitation Contribution (+/-): 0.1633 % / 0.4993 %
||T1||/||T2|| : 12.2441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.661353 |
| 6 2 | 2 1 | 58 | | -0.230082 |
| 7 3 | 1 1 | 73 | | 0.661353 |
| 7 3 | 2 1 | 74 | | -0.230082 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011289 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006536 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008525 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005729 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004160 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004879 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003546 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003649 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006961 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004478 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003867 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003403 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003546 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004478 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003867 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003649 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006961 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003403 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008525 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008810 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005729 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005479 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005423 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003566 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003296 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003273 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005531 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011289 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006536 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004160 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004879 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003373 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003373 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003772 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003399 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004015 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003751 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008502 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004018 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008502 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004018 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008967 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005667 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003470 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008967 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005667 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003470 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003751 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005328 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004858 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003898 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003530 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004120 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007285 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004417 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003308 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004244 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009577 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004813 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009542 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003872 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003631 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003800 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006171 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009542 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003872 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006171 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006391 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003608 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004180 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003772 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003399 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004015 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008967 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005667 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003751 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004018 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003530 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004120 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008502 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004018 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003470 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003751 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008967 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005667 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003470 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005328 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004858 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003898 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008502 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009542 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003872 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006171 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003308 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006391 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003608 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004244 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009577 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004813 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009542 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003872 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003631 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003800 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006171 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007285 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004417 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004180 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003546 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003546 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008810 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005531 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005479 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005423 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003566 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003296 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003256
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.730806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3977248446 10.8226435576
2 0.6900407495 18.7769639563
3 0.7281576842 19.8141785098
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.979818111346134
@@ 6 2 -108.687502206454553
@@ 6 3 -108.649385271810019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7397 %
Double Excitation Contribution : 7.2603 %
||T1||/||T2|| : 3.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.929945 |
| 6 1 | 2 2 | 18 | | -0.232993 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.147218 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.094661 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.053890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4912 %
Double Excitation Contribution : 5.5088 %
||T1||/||T2|| : 4.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.962726 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.048821 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057471 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066996 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054943 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049392 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051719 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.064102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0007 %
Double Excitation Contribution : 9.9993 %
||T1||/||T2|| : 3.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.925563 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.118144 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.064543 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.125046 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.064875 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.071233 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.079538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.189737
Printed all double excitations greater than 0.063243
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= 0.728158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397727 10.822705
2 0.690049 18.777196
3 0.728159 19.814216
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.649383896232578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7397 %
Double Excitation Contribution : 7.2603 %
||T1||/||T2|| : 3.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.929945 |
| 6 1 | 2 2 | 18 | | -0.232994 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.147218 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.094661 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.053890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4912 %
Double Excitation Contribution : 5.5088 %
||T1||/||T2|| : 4.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.962726 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.048821 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057471 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066996 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054943 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049392 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051719 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.064102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0007 %
Double Excitation Contribution : 9.9993 %
||T1||/||T2|| : 3.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.925563 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.118144 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.064543 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.125046 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.064875 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.071233 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.079538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.189737
Printed all double excitations greater than 0.063243
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= 0.690049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397781 10.824158
2 0.690209 18.781544
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= 0.690209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397780 10.824155
2 0.690209 18.781531
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.687334385900698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7628 %
Double Excitation Contribution : 7.2372 %
||T1||/||T2|| : 3.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.930068 |
| 6 1 | 2 2 | 18 | | -0.232995 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.146922 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.094431 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192627
Printed all double excitations greater than 0.053804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5107 %
Double Excitation Contribution : 5.4893 %
||T1||/||T2|| : 4.1494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.962822 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051450 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.048737 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057289 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066855 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.046867 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054751 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049244 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051580 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046858
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398175 10.834889
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398175 10.834880
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.979368422250118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9119 %
Double Excitation Contribution : 7.0881 %
||T1||/||T2|| : 3.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.930862 |
| 6 1 | 2 2 | 18 | | -0.233018 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.144983 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.093034 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192782
Printed all double excitations greater than 0.053247
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.722889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3473536854 9.4519745896
2 0.6811968626 18.5363095516
3 0.7196358873 19.5822886211
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.030189270617228
@@ 6 2 -108.696346093368348
@@ 6 3 -108.657907068678412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4669 %
Double Excitation Contribution (+/-): 0.2948 % / 1.2382 %
||T1||/||T2|| : 8.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.949460 |
| 6 1 | 2 2 | 18 | | -0.274979 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029483 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052751 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026764 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3441 %
Double Excitation Contribution (+/-): 0.3720 % / 1.2839 %
||T1||/||T2|| : 7.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.200710 |
| 5 2 | 1 1 | 33 | | 0.949294 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028235 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029222 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026056 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030510 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9973 %
Double Excitation Contribution (+/-): 0.3020 % / 2.7007 %
||T1||/||T2|| : 5.6836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.906281 |
| 5 2 | 1 1 | 33 | | -0.234397 |
| 6 1 | 2 2 | 18 | | 0.277295 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055113 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.058552 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.053810 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.038048 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.042517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034657
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= 0.719636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347353 9.451952
2 0.681201 18.536421
3 0.719629 19.582088
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.657914449638270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4669 %
Double Excitation Contribution (+/-): 0.2948 % / 1.2382 %
||T1||/||T2|| : 8.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.949460 |
| 6 1 | 2 2 | 18 | | -0.274977 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029483 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052751 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026764 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3441 %
Double Excitation Contribution (+/-): 0.3720 % / 1.2839 %
||T1||/||T2|| : 7.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.200769 |
| 5 2 | 1 1 | 33 | | 0.949279 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028234 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029222 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026056 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030509 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9973 %
Double Excitation Contribution (+/-): 0.3020 % / 2.7007 %
||T1||/||T2|| : 5.6836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.906269 |
| 5 2 | 1 1 | 33 | | -0.234453 |
| 6 1 | 2 2 | 18 | | 0.277291 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055112 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.058552 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.053809 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.038047 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.042517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034657
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= 0.681201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347417 9.453686
2 0.681350 18.540467
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= 0.681350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347417 9.453686
2 0.681349 18.540462
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.696193486110346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.2941 % / 1.2348 %
||T1||/||T2|| : 8.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.949489 |
| 6 1 | 2 2 | 18 | | -0.274959 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029433 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052646 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026730 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3507 %
Double Excitation Contribution (+/-): 0.3704 % / 1.2789 %
||T1||/||T2|| : 7.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.200880 |
| 5 2 | 1 1 | 33 | | 0.949279 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028145 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029113 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.025983 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030415 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025685
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347910 9.467126
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347911 9.467127
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.029632441079997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5017 %
Double Excitation Contribution (+/-): 0.2888 % / 1.2095 %
||T1||/||T2|| : 8.1081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.949698 |
| 6 1 | 2 2 | 18 | | -0.274813 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029082 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051852 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026459 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024481
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.730806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3977248446 10.8226435576
2 0.6900407495 18.7769639563
3 0.7281576842 19.8141785098
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.979818111346162
@@ 7 2 -108.687502206454539
@@ 7 3 -108.649385271810104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7397 %
Double Excitation Contribution : 7.2603 %
||T1||/||T2|| : 3.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.929945 |
| 7 1 | 2 2 | 18 | | -0.232993 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.094661 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.147218 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.053890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4912 %
Double Excitation Contribution : 5.5088 %
||T1||/||T2|| : 4.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.962726 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.048821 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054943 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049392 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051719 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057471 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.064102 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0007 %
Double Excitation Contribution : 9.9993 %
||T1||/||T2|| : 3.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.925563 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.064543 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.125046 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.118144 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.079538 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.064875 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.071233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.189737
Printed all double excitations greater than 0.063243
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= 0.728158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397727 10.822705
2 0.690049 18.777196
3 0.728159 19.814216
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.649383896232663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7397 %
Double Excitation Contribution : 7.2603 %
||T1||/||T2|| : 3.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.929945 |
| 7 1 | 2 2 | 18 | | -0.232994 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.094661 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.147218 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.053890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4912 %
Double Excitation Contribution : 5.5088 %
||T1||/||T2|| : 4.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.962726 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.048821 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054943 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049392 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051719 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057471 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.064102 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0007 %
Double Excitation Contribution : 9.9993 %
||T1||/||T2|| : 3.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.925563 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.064543 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.125046 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.118144 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.079538 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.064875 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.071233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.189737
Printed all double excitations greater than 0.063243
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= 0.690049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397781 10.824158
2 0.690209 18.781544
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= 0.690209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397780 10.824155
2 0.690209 18.781531
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.687334385900684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7628 %
Double Excitation Contribution : 7.2372 %
||T1||/||T2|| : 3.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.930068 |
| 7 1 | 2 2 | 18 | | -0.232995 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.094431 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.146922 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192627
Printed all double excitations greater than 0.053804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5107 %
Double Excitation Contribution : 5.4893 %
||T1||/||T2|| : 4.1494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.962822 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051450 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.048737 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054751 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049244 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051580 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.046867 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057289 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063928 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046858
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398175 10.834889
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398175 10.834880
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.979368422250147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9119 %
Double Excitation Contribution : 7.0881 %
||T1||/||T2|| : 3.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.930862 |
| 7 1 | 2 2 | 18 | | -0.233018 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.093034 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.144983 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192782
Printed all double excitations greater than 0.053247
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.722889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3473536854 9.4519745896
2 0.6811968626 18.5363095516
3 0.7196358873 19.5822886211
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.030189270617257
@@ 7 2 -108.696346093368348
@@ 7 3 -108.657907068678469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4669 %
Double Excitation Contribution (+/-): 0.2948 % / 1.2382 %
||T1||/||T2|| : 8.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.949460 |
| 7 1 | 2 2 | 18 | | -0.274979 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029153 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052751 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029483 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3441 %
Double Excitation Contribution (+/-): 0.3720 % / 1.2839 %
||T1||/||T2|| : 7.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.200710 |
| 5 3 | 1 1 | 41 | | 0.949294 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029222 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026056 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026290 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028235 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9973 %
Double Excitation Contribution (+/-): 0.3020 % / 2.7007 %
||T1||/||T2|| : 5.6836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.906281 |
| 5 3 | 1 1 | 41 | | -0.234397 |
| 7 1 | 2 2 | 18 | | 0.277295 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.058552 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055113 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.042517 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.053810 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.038048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034657
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= 0.719636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347353 9.451952
2 0.681201 18.536421
3 0.719629 19.582088
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.657914449638326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4669 %
Double Excitation Contribution (+/-): 0.2948 % / 1.2382 %
||T1||/||T2|| : 8.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.949460 |
| 7 1 | 2 2 | 18 | | -0.274977 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029153 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052751 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029483 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3441 %
Double Excitation Contribution (+/-): 0.3720 % / 1.2839 %
||T1||/||T2|| : 7.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.200769 |
| 5 3 | 1 1 | 41 | | 0.949279 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029222 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026056 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026290 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028234 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9973 %
Double Excitation Contribution (+/-): 0.3020 % / 2.7007 %
||T1||/||T2|| : 5.6836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.906269 |
| 5 3 | 1 1 | 41 | | -0.234453 |
| 7 1 | 2 2 | 18 | | 0.277291 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.058552 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055112 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.042517 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.053809 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.038047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034657
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= 0.681201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347417 9.453686
2 0.681350 18.540467
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= 0.681350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347417 9.453686
2 0.681349 18.540462
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.696193486110317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.2941 % / 1.2348 %
||T1||/||T2|| : 8.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.949489 |
| 7 1 | 2 2 | 18 | | -0.274959 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029088 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052646 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029433 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3507 %
Double Excitation Contribution (+/-): 0.3704 % / 1.2789 %
||T1||/||T2|| : 7.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.200880 |
| 5 3 | 1 1 | 41 | | 0.949279 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029113 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.025983 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026198 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028145 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025685
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347910 9.467126
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347911 9.467127
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.029632441080025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5017 %
Double Excitation Contribution (+/-): 0.2888 % / 1.2095 %
||T1||/||T2|| : 8.1081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.949698 |
| 7 1 | 2 2 | 18 | | -0.274813 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028623 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051852 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029082 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024481
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.878828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4397814286 11.9670614217
2 0.4523934404 12.3102517195
3 0.8684857892 23.6327004899
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.937761527409805
@@ 8 2 -108.925149515642900
@@ 8 3 -108.509057166827873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2854 %
Double Excitation Contribution : 2.7146 %
||T1||/||T2|| : 5.9864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.669574 |
| 7 2 | 1 1 | 17 | | 0.669574 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009752 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007952 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011099 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012461 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010873 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009023 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010754 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006665 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006940 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008335 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008105 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018022 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009915 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010754 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009727 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011695 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008123 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010502 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008139 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012461 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010873 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009023 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010754 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006665 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011695 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008123 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006940 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008335 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008105 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010502 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008139 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009752 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007952 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011099 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018022 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009915 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010754 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009727 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007972 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008143 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018057 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011694 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006902 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008009 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017329 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008009 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007248 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006753 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018057 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011694 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006753 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006902 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009911 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010374 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008521 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017329 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009095 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009095 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007171 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007171 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019531 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007760 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019531 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007760 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012412 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012412 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009088 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007972 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008143 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006902 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017329 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008009 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017329 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008009 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007248 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018057 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011694 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006753 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018057 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011694 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006753 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009911 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010374 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006902 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008521 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019531 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007760 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009095 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007171 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009095 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019531 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007760 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007171 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012412 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012412 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009088 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009752 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007952 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010754 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010163 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007989 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009362 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008237 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012398 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008271 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006987 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012647 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011099 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008607 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006865 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010754 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007100 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007825 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010914 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011695 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012822 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007116 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008848 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008123 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015470 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016511 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008836 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009752 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007952 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010754 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007100 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015470 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016511 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008271 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008836 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008237 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012647 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011099 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008607 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006865 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010754 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010163 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007825 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010914 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011695 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012822 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007116 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008848 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008123 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007989 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009362 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012398 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.006590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8772 %
Double Excitation Contribution : 4.1228 %
||T1||/||T2|| : 4.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.668894 |
| 7 2 | 1 1 | 17 | | 0.668894 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070321 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9866 %
Double Excitation Contribution : 8.0134 %
||T1||/||T2|| : 3.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.652298 |
| 7 2 | 2 1 | 18 | | 0.652182 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.069224 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063770 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.056994 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.057003 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.063782 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.069233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191819
Printed all double excitations greater than 0.056616
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= 0.868486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439825 11.968254
2 0.452448 12.311741
3 0.868540 23.634173
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.509003052555968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2860 %
Double Excitation Contribution : 2.7140 %
||T1||/||T2|| : 5.9872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.669577 |
| 7 2 | 1 1 | 17 | | 0.669577 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009751 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007952 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011095 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012460 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010873 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009022 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010754 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006666 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006939 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008337 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008104 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018022 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009914 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010754 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009728 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011694 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008123 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010500 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008138 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012460 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010873 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009022 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010754 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006666 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011694 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008123 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006939 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008337 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008104 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010500 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008138 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009751 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007952 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011095 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018022 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009914 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010754 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009728 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007972 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008143 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018055 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011694 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006903 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008009 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017325 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008009 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007247 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006753 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018055 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011694 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006753 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006903 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009909 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010373 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008521 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017325 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009095 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009095 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007172 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007172 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019529 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007761 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019529 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007761 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012411 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012411 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009086 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007972 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008143 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006903 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017325 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008009 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017325 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008009 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007247 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018055 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011694 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006753 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018055 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011694 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006753 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009909 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010373 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006903 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008521 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019529 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007761 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009095 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007172 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009095 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019529 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007761 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007172 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012411 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012411 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009086 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009751 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007952 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010754 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010165 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007977 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009362 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008236 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012394 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008269 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006987 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012637 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011095 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008604 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006864 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010754 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007103 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007821 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010912 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011694 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012813 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007114 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008845 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008123 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015457 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016511 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008834 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009751 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007952 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010754 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007103 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015457 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016511 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008269 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008834 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008236 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012637 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011095 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008604 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006864 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010754 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010165 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007821 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010912 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011694 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012813 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007114 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008845 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008123 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007977 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009362 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012394 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.006590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8797 %
Double Excitation Contribution : 4.1203 %
||T1||/||T2|| : 4.8239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.668899 |
| 7 2 | 1 1 | 17 | | 0.668899 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070270 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9944 %
Double Excitation Contribution : 8.0056 %
||T1||/||T2|| : 3.3899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.652325 |
| 7 2 | 2 1 | 18 | | 0.652209 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.069179 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063725 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.056958 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.056968 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.063737 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.069188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191827
Printed all double excitations greater than 0.056588
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= 0.452448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441367 12.010200
2 0.454304 12.362251
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= 0.454304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441361 12.010050
2 0.454298 12.362069
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.923245267082777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3106 %
Double Excitation Contribution : 2.6894 %
||T1||/||T2|| : 6.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.669561 |
| 7 2 | 1 1 | 17 | | 0.669561 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009703 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007941 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010982 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012436 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010906 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009071 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010739 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006718 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006921 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008339 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008102 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017979 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009936 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010739 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009761 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011627 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008104 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010463 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008143 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012436 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010906 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009071 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010739 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006718 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011627 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008104 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006921 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008339 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008102 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010463 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008143 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009703 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007941 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010982 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017979 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009936 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010739 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009761 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007963 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008140 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.017959 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011680 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006890 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008006 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017148 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008006 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007071 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006744 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017959 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011680 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006744 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006890 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009821 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010289 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008454 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017148 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009058 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009058 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007152 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007152 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019413 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007732 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019413 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007732 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012392 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012392 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009035 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007963 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008140 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006890 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017148 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008006 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017148 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008006 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007071 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017959 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011680 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006744 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.017959 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011680 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006744 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009821 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010289 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006890 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008454 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019413 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007732 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009058 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007152 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009058 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019413 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007732 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007152 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012392 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012392 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009035 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009703 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007941 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010739 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010227 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007574 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009418 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008207 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012248 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008248 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006950 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012287 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010982 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008508 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006808 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010739 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007184 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007621 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010772 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011627 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012583 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007074 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008732 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008104 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015011 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016491 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008707 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009703 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007941 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010739 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007184 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015011 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016491 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008248 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008707 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008207 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012287 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010982 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008508 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006808 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010739 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010227 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007621 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010772 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011627 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012583 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007074 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008732 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008104 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007574 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009418 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012248 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197292
Printed all double excitations greater than 0.006560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9782 %
Double Excitation Contribution : 4.0218 %
||T1||/||T2|| : 4.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.669152 |
| 7 2 | 1 1 | 17 | | 0.669152 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067976 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040109
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441402 12.011159
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.936140972689188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3111 %
Double Excitation Contribution : 2.6889 %
||T1||/||T2|| : 6.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.669561 |
| 7 2 | 1 1 | 17 | | 0.669561 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009702 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007941 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010982 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012439 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010903 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009071 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010739 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006719 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006921 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008340 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008102 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017977 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009936 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010739 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009762 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011627 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008104 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010462 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008142 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012439 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010903 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009071 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010739 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006719 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011627 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008104 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006921 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008340 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008102 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010462 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008142 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009702 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007941 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010982 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017977 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009936 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010739 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009762 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007963 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008140 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.017956 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011680 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006891 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008006 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017147 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008006 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007067 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006744 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017956 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011680 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006744 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006891 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009819 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010286 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008452 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017147 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009057 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009057 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007152 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007152 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019412 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007733 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019412 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007733 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012393 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012393 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009035 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007963 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008140 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006891 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017147 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008006 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017147 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008006 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007067 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017956 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011680 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006744 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.017956 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011680 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006744 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009819 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010286 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006891 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008452 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019412 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007733 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009057 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007152 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009057 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019412 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007733 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007152 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012393 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012393 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009035 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009702 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007941 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010739 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010229 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007567 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009416 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008206 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012241 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008246 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006949 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012281 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010982 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008507 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006804 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010739 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007186 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007616 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010770 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011627 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012578 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007073 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008728 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008104 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015004 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016489 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008700 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009702 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007941 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010739 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007186 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015004 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016489 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008246 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008700 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008206 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012281 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010982 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008507 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006804 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010739 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010229 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007616 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010770 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011627 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012578 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007073 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008728 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008104 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007567 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009416 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012241 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.006559
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.868638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4040709505 10.9953298823
2 0.4330034018 11.7826219299
3 0.8286803321 22.5495389037
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.973472005490436
@@ 8 2 -108.944539554221208
@@ 8 3 -108.548862623906800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2891 %
Double Excitation Contribution (+/-): 0.1265 % / 0.5844 %
||T1||/||T2|| : 11.8180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.669423 |
| 6 3 | 2 1 | 34 | | -0.210652 |
| 7 2 | 1 1 | 17 | | 0.669423 |
| 7 2 | 2 1 | 18 | | -0.210652 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003411 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003461 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005300 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003855 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005136 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003547 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004377 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006657 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006791 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005562 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003959 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003461 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005300 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003855 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005136 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003547 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004377 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003411 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006532 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006657 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006791 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005754 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005562 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003959 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003905 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004102 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009177 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005938 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003734 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004031 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004443 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004177 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003495 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004540 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004024 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005141 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005063 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004149 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008520 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008020 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004682 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003430 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004609 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003636 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004700 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010013 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004898 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003918 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003713 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003982 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009467 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003801 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006128 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004208 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003905 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004102 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008520 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004031 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004540 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004024 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009177 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005938 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003495 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005141 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005063 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003734 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004149 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004443 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004177 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009467 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003801 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003430 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004609 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003636 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004700 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010013 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004898 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003918 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003713 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003982 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006128 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008020 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004682 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004208 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004264 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005007 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003376 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003984 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003779 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003699 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004387 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005879 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003933 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003481 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003408 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005706 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005494 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004175 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005498 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003392 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005137 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005907 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004073 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006392 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003477 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004427 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004043 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009618 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006153 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004264 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005007 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003376 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003984 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005754 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005498 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003392 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009618 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006153 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003933 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003408 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005706 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005494 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004175 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003779 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005137 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005907 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004073 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006392 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003477 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004427 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004043 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006532 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003699 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004387 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005879 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
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 : 11.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7706 %
Double Excitation Contribution (+/-): 0.1575 % / 1.0719 %
||T1||/||T2|| : 8.9632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.673972 |
| 7 2 | 1 1 | 17 | | -0.673972 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.036079 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.036079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2475 %
Double Excitation Contribution (+/-): 0.9127 % / 92.8399 %
||T1||/||T2|| : 0.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.174088 |
| 6 3 | 2 1 | 34 | | -0.067135 |
| 7 2 | 2 1 | 18 | | -0.067160 |
| 8 1 | 1 2 | 9 | | -0.137382 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.629706 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.629708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.049990
Printed all double excitations greater than 0.193652
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= 0.828680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404202 10.998908
2 0.433202 11.788019
3 0.829778 22.579409
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= 0.829778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404200 10.998830
2 0.433198 11.787912
3 0.829751 22.578665
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.547792244753225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2900 %
Double Excitation Contribution (+/-): 0.1262 % / 0.5838 %
||T1||/||T2|| : 11.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.669411 |
| 6 3 | 2 1 | 34 | | -0.210692 |
| 7 2 | 1 1 | 17 | | 0.669411 |
| 7 2 | 2 1 | 18 | | -0.210691 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003408 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003461 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005301 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003855 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005133 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003547 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004376 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006653 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006789 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005562 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003961 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003461 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005301 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003855 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005133 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003547 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004376 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003408 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006514 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006653 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006789 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005747 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005562 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003961 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003904 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004102 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009171 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005937 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003733 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004031 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004442 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004172 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003494 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004537 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004023 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005136 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005059 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004147 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008511 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008011 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004678 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003429 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004607 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003635 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004693 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010006 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004896 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003915 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003710 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003981 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009460 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003799 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006127 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004205 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003904 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004102 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008511 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004031 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004537 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004023 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009171 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005937 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003494 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005136 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005059 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003733 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004147 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004442 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004172 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009460 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003799 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003429 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004607 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003635 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004693 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010006 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004896 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003915 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003710 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003981 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006127 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008011 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004678 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004205 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004261 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005004 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003374 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003984 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003783 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003683 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004387 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005867 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003930 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003478 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003396 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005691 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005489 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004172 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005497 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003396 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005132 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005904 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004064 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006382 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003474 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004419 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004042 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009597 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006152 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004261 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005004 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003374 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003984 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005747 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005497 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003396 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009597 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006152 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003930 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003396 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005691 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005489 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004172 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003783 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005132 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005904 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004064 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006382 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003474 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004419 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004042 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006514 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003682 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004387 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005867 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.1572 % / 1.0687 %
||T1||/||T2|| : 8.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.673973 |
| 7 2 | 1 1 | 17 | | -0.673973 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035939 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3595 %
Double Excitation Contribution (+/-): 0.9097 % / 92.7308 %
||T1||/||T2|| : 0.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.175241 |
| 6 3 | 2 1 | 34 | | -0.069195 |
| 7 2 | 2 1 | 18 | | -0.069188 |
| 8 1 | 1 2 | 9 | | -0.137680 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.629262 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.629262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.050436
Printed all double excitations greater than 0.193536
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= 0.433198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405332 11.029636
2 0.434901 11.834264
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= 0.434901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405328 11.029543
2 0.434897 11.834140
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.942646282164873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2983 %
Double Excitation Contribution (+/-): 0.1243 % / 0.5773 %
||T1||/||T2|| : 11.8962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.669319 |
| 6 3 | 2 1 | 34 | | -0.211001 |
| 7 2 | 1 1 | 17 | | 0.669319 |
| 7 2 | 2 1 | 18 | | -0.211001 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003390 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003462 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005311 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003861 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005097 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003546 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004365 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006597 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006769 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005554 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003969 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003462 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005311 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003861 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005097 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003546 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004365 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003390 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006338 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006597 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006769 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005679 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005554 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003969 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003899 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004099 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009113 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005927 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003720 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004027 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004374 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004105 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003487 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004514 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004019 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005094 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005020 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004124 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008417 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007894 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004627 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003419 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004586 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003624 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004627 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.009925 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004865 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003883 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003679 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003959 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009391 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003779 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006113 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004183 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003899 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004099 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008417 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004027 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004514 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004019 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009113 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005927 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003487 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005094 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005020 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003720 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004124 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004374 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004105 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009391 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003779 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003419 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004586 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003624 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004627 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.009925 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004865 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003883 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003679 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003959 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006113 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007894 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004627 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004183 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004235 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004974 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003367 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003977 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003807 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003534 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004389 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005794 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003912 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003458 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005552 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005427 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004131 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005489 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003421 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005080 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005863 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003978 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006276 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003455 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004362 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004033 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009383 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006140 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004235 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004974 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003367 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003977 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005679 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005489 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003421 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009383 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006140 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003912 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005552 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005427 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004131 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003807 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005080 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005863 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003978 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006276 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003455 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004362 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004033 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006338 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003534 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004389 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005794 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8047 %
Double Excitation Contribution (+/-): 0.1548 % / 1.0405 %
||T1||/||T2|| : 9.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.673980 |
| 7 2 | 1 1 | 17 | | -0.673980 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034773 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021866
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405387 11.031152
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.972155572692472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2983 %
Double Excitation Contribution (+/-): 0.1243 % / 0.5773 %
||T1||/||T2|| : 11.8962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.669319 |
| 6 3 | 2 1 | 34 | | -0.211001 |
| 7 2 | 1 1 | 17 | | 0.669319 |
| 7 2 | 2 1 | 18 | | -0.211001 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003390 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003462 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005311 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003861 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005097 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003546 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004365 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006597 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006769 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005554 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003969 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003462 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005311 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003861 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005097 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003546 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004365 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003390 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006338 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006597 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006769 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005679 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005554 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003969 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003899 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004099 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009113 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005927 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003720 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004027 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004374 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004105 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003487 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004514 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004019 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005094 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005020 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004124 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008417 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007894 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004627 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003419 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004586 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003624 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004627 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.009925 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004865 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003883 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003679 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003959 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009391 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003779 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006113 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004183 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003899 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004099 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008417 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004027 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004514 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004019 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009113 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005927 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003487 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005094 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005020 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003720 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004124 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004374 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004105 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009391 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003779 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003419 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004586 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003624 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004627 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.009925 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004865 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003883 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003679 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003959 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006113 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007894 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004627 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004183 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004235 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004974 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003367 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003977 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003807 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003534 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004389 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005794 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003912 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003458 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005552 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005427 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004131 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005489 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003421 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005080 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005863 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003978 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006276 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003455 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004362 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004033 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009383 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006140 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004235 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004974 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003367 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003977 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005679 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005489 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003421 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009383 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006140 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003912 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005552 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005427 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004131 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003807 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005080 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005863 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003978 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006276 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003455 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004362 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004033 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006338 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003534 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004389 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005794 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9801645072
Total MP2 energy: -109.3591896421
Total CC2 energy: -109.3637904735
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5972027 | 16.25071 | 131070.837 | 94.86 |
| ^1Ag | 2 | 0.6851203 | 18.64307 | 150366.519 | 96.17 |
| ^1Ag | 3 | 0.7143520 | 19.43851 | 156782.131 | 92.82 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5550285 | 15.10309 | 121814.680 | 98.57 |
| ^3Ag | 2 | 0.6604810 | 17.97260 | 144958.819 | 98.71 |
| ^3Ag | 3 | 0.6962607 | 18.94622 | 152811.554 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5407154 | 14.71361 | 118673.309 | 94.01 |
| ^1B3u | 2 | 0.6340894 | 17.25445 | 139166.530 | 95.20 |
| ^1B3u | 3 | 0.6669563 | 18.14881 | 146379.995 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4456587 | 12.12699 | 97810.767 | 98.71 |
| ^3B3u | 2 | 0.6202190 | 16.87702 | 136122.340 | 98.53 |
| ^3B3u | 3 | 0.6590505 | 17.93368 | 144644.865 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5407154 | 14.71361 | 118673.309 | 94.01 |
| ^1B2u | 2 | 0.6340894 | 17.25445 | 139166.530 | 95.20 |
| ^1B2u | 3 | 0.6669563 | 18.14881 | 146379.995 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4456587 | 12.12699 | 97810.767 | 98.71 |
| ^3B2u | 2 | 0.6202190 | 16.87702 | 136122.340 | 98.53 |
| ^3B2u | 3 | 0.6590505 | 17.93368 | 144644.865 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7186601 | 19.55573 | 157727.650 | 96.95 |
| ^1B1g | 2 | 0.7234633 | 19.68644 | 158781.843 | 97.09 |
| ^1B1g | 3 | 0.9761415 | 26.56216 | 214238.297 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7110923 | 19.34980 | 156066.708 | 99.11 |
| ^3B1g | 2 | 0.7241540 | 19.70523 | 158933.432 | 99.03 |
| ^3B1g | 3 | 0.9677444 | 26.33366 | 212395.343 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4708723 | 12.81309 | 103344.516 | 97.78 |
| ^1B1u | 2 | 0.5948461 | 16.18659 | 130553.638 | 95.79 |
| ^1B1u | 3 | 0.6260404 | 17.03543 | 137399.980 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3771309 | 10.26225 | 82770.671 | 99.51 |
| ^3B1u | 2 | 0.4171058 | 11.35003 | 91544.132 | 99.48 |
| ^3B1u | 3 | 0.5821950 | 15.84233 | 127777.023 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4015250 | 10.92605 | 88124.550 | 95.59 |
| ^1B2g | 2 | 0.7056811 | 19.20256 | 154879.100 | 96.51 |
| ^1B2g | 3 | 0.7291446 | 19.84103 | 160028.734 | 94.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3521210 | 9.58170 | 77281.633 | 98.91 |
| ^3B2g | 2 | 0.6943897 | 18.89531 | 152400.931 | 98.84 |
| ^3B2g | 3 | 0.7260399 | 19.75655 | 159347.345 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4015250 | 10.92605 | 88124.550 | 95.59 |
| ^1B3g | 2 | 0.7056811 | 19.20256 | 154879.100 | 96.51 |
| ^1B3g | 3 | 0.7291446 | 19.84103 | 160028.734 | 94.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3521210 | 9.58170 | 77281.633 | 98.91 |
| ^3B3g | 2 | 0.6943897 | 18.89531 | 152400.931 | 98.84 |
| ^3B3g | 3 | 0.7260399 | 19.75655 | 159347.345 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4532907 | 12.33467 | 99485.804 | 98.11 |
| ^1Au | 2 | 0.4708722 | 12.81308 | 103344.499 | 97.78 |
| ^1Au | 3 | 0.8884178 | 24.17508 | 194985.170 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4171054 | 11.35001 | 91544.045 | 99.48 |
| ^3Au | 2 | 0.4527922 | 12.32110 | 99376.408 | 99.31 |
| ^3Au | 3 | 0.8784349 | 23.90343 | 192794.177 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7665877943
2 ^1Ag -108.6786701978
3 ^1Ag -108.6494385184
1 ^3Ag -108.8087619465
2 ^3Ag -108.7033094912
3 ^3Ag -108.6675297973
1 ^1B3u -108.8230750857
2 ^1B3u -108.7297011030
3 ^1B3u -108.6968341362
1 ^3B3u -108.9181318221
2 ^3B3u -108.7435714497
3 ^3B3u -108.7047399690
1 ^1B2u -108.8230750857
2 ^1B2u -108.7297011030
3 ^1B2u -108.6968341362
1 ^3B2u -108.9181318221
2 ^3B2u -108.7435714497
3 ^3B2u -108.7047399690
1 ^1B1g -108.6451304165
2 ^1B1g -108.6403271575
3 ^1B1g -108.3876489583
1 ^3B1g -108.6526982224
2 ^3B1g -108.6396364662
3 ^3B1g -108.3960460770
1 ^1B1u -108.8929182081
2 ^1B1u -108.7689443264
3 ^1B1u -108.7377500944
1 ^3B1u -108.9866595455
2 ^3B1u -108.9466847149
3 ^3B1u -108.7815955141
1 ^1B2g -108.9622654776
2 ^1B2g -108.6581093650
3 ^1B2g -108.6346459026
1 ^3B2g -109.0116694405
2 ^3B2g -108.6694007325
3 ^3B2g -108.6377505425
1 ^1B3g -108.9622654776
2 ^1B3g -108.6581093650
3 ^1B3g -108.6346459026
1 ^3B3g -109.0116694405
2 ^3B3g -108.6694007325
3 ^3B3g -108.6377505425
1 ^1Au -108.9104997927
2 ^1Au -108.8929182849
3 ^1Au -108.4753726622
1 ^3Au -108.9466851112
2 ^3Au -108.9109982365
3 ^3Au -108.4853555609
Total SCF energy: -108.9801645072
Total RSTAR energy: -109.3637904735
Total CCSD energy: -109.3596670673
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6026239 | 16.39823 | 132260.665 | 94.21 |
| ^1Ag | 2 | 0.6818481 | 18.55403 | 149648.356 | 94.53 |
| ^1Ag | 3 | 0.7296264 | 19.85414 | 160134.473 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5575756 | 15.17240 | 122373.691 | 98.57 |
| ^3Ag | 2 | 0.6602286 | 17.96573 | 144903.423 | 98.49 |
| ^3Ag | 3 | 0.6901135 | 18.77894 | 151462.415 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5311569 | 14.45351 | 116575.453 | 89.79 |
| ^1B3u | 2 | 0.6379255 | 17.35884 | 140008.459 | 94.53 |
| ^1B3u | 3 | 0.6594457 | 17.94443 | 144731.600 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4412061 | 12.00583 | 96833.553 | 98.36 |
| ^3B3u | 2 | 0.6217813 | 16.91953 | 136465.223 | 98.55 |
| ^3B3u | 3 | 0.6512016 | 17.72010 | 142922.231 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5311569 | 14.45351 | 116575.453 | 89.79 |
| ^1B2u | 2 | 0.6379255 | 17.35884 | 140008.459 | 94.53 |
| ^1B2u | 3 | 0.6594457 | 17.94443 | 144731.600 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4412061 | 12.00583 | 96833.553 | 98.36 |
| ^3B2u | 2 | 0.6217813 | 16.91953 | 136465.223 | 98.55 |
| ^3B2u | 3 | 0.6512016 | 17.72010 | 142922.231 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7083587 | 19.27542 | 155466.765 | 95.68 |
| ^1B1g | 2 | 0.7134186 | 19.41311 | 156577.281 | 95.98 |
| ^1B1g | 3 | 0.8972801 | 24.41623 | 196930.212 | 11.76 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7014144 | 19.08646 | 153942.671 | 98.85 |
| ^3B1g | 2 | 0.7137646 | 19.42252 | 156653.225 | 98.71 |
| ^3B1g | 3 | 0.9332481 | 25.39497 | 204824.274 | 2.41 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4589596 | 12.48893 | 100729.985 | 96.53 |
| ^1B1u | 2 | 0.5955552 | 16.20588 | 130709.260 | 95.17 |
| ^1B1u | 3 | 0.6320633 | 17.19932 | 138721.860 | 94.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3633827 | 9.88815 | 79753.283 | 99.41 |
| ^3B1u | 2 | 0.4066970 | 11.06679 | 89259.666 | 99.37 |
| ^3B1u | 3 | 0.5849837 | 15.91822 | 128389.090 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4002136 | 10.89037 | 87836.735 | 94.34 |
| ^1B2g | 2 | 0.6997551 | 19.04130 | 153578.492 | 95.74 |
| ^1B2g | 3 | 0.7308059 | 19.88624 | 160393.344 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3496312 | 9.51395 | 76735.178 | 98.78 |
| ^3B2g | 2 | 0.6896087 | 18.76521 | 151351.616 | 98.74 |
| ^3B2g | 3 | 0.7228886 | 19.67080 | 158655.711 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4002136 | 10.89037 | 87836.735 | 94.34 |
| ^1B3g | 2 | 0.6997551 | 19.04130 | 153578.492 | 95.74 |
| ^1B3g | 3 | 0.7308059 | 19.88624 | 160393.344 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3496312 | 9.51395 | 76735.178 | 98.78 |
| ^3B3g | 2 | 0.6896087 | 18.76521 | 151351.616 | 98.74 |
| ^3B3g | 3 | 0.7228886 | 19.67080 | 158655.711 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4447645 | 12.10266 | 97614.533 | 97.52 |
| ^1Au | 2 | 0.4589596 | 12.48893 | 100729.984 | 96.53 |
| ^1Au | 3 | 0.8788284 | 23.91414 | 192880.539 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4066966 | 11.06678 | 89259.582 | 99.37 |
| ^3Au | 2 | 0.4395750 | 11.96145 | 96475.568 | 99.00 |
| ^3Au | 3 | 0.8686385 | 23.63686 | 190644.110 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7570431317
2 ^1Ag -108.6778189808
3 ^1Ag -108.6300407158
1 ^3Ag -108.8020914995
2 ^3Ag -108.6994384872
3 ^3Ag -108.6695535190
1 ^1B3u -108.8285102172
2 ^1B3u -108.7217415829
3 ^1B3u -108.7002213721
1 ^3B3u -108.9184609307
2 ^3B3u -108.7378857569
3 ^3B3u -108.7084654597
1 ^1B2u -108.8285102172
2 ^1B2u -108.7217415829
3 ^1B2u -108.7002213721
1 ^3B2u -108.9184609307
2 ^3B2u -108.7378857569
3 ^3B2u -108.7084654597
1 ^1B1g -108.6513083603
2 ^1B1g -108.6462484772
3 ^1B1g -108.4623869906
1 ^3B1g -108.6582526407
2 ^3B1g -108.6459024503
3 ^3B1g -108.4264189985
1 ^1B1u -108.9007074817
2 ^1B1u -108.7641118516
3 ^1B1u -108.7276037622
1 ^3B1u -108.9962843697
2 ^3B1u -108.9529701013
3 ^3B1u -108.7746833268
1 ^1B2g -108.9594534509
2 ^1B2g -108.6599119638
3 ^1B2g -108.6288612151
1 ^3B2g -109.0100358658
2 ^3B2g -108.6700583572
3 ^3B2g -108.6367784530
1 ^1B3g -108.9594534509
2 ^1B3g -108.6599119638
3 ^1B3g -108.6288612151
1 ^3B3g -109.0100358658
2 ^3B3g -108.6700583572
3 ^3B3g -108.6367784530
1 ^1Au -108.9149025248
2 ^1Au -108.9007074850
3 ^1Au -108.4808386603
1 ^3Au -108.9529704835
2 ^3Au -108.9200920336
3 ^3Au -108.4910285792
Total SCF energy: -108.9801645072
Total RSTAR energy: -109.3596670673
Total CC3 energy: -109.3775429560
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5980405 | 16.27351 | 131254.724 | 92.39 |
| ^1Ag | 2 | 0.6771326 | 18.42572 | 148613.428 | 92.99 |
| ^1Ag | 3 | 0.7253169 | 19.73688 | 159188.662 | 88.06 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5537777 | 15.06906 | 121540.153 | 98.18 |
| ^3Ag | 2 | 0.6570745 | 17.87991 | 144211.175 | 98.03 |
| ^3Ag | 3 | 0.6829493 | 18.58400 | 149890.040 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5257648 | 14.30679 | 115392.045 | 85.24 |
| ^1B3u | 2 | 0.6341981 | 17.25741 | 139190.386 | 92.91 |
| ^1B3u | 3 | 0.6501472 | 17.69140 | 142690.814 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4401373 | 11.97674 | 96598.966 | 97.81 |
| ^3B3u | 2 | 0.6177829 | 16.81073 | 135587.684 | 98.17 |
| ^3B3u | 3 | 0.6438999 | 17.52141 | 141319.696 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5257648 | 14.30679 | 115392.045 | 85.24 |
| ^1B2u | 2 | 0.6341981 | 17.25741 | 139190.386 | 92.91 |
| ^1B2u | 3 | 0.6501472 | 17.69140 | 142690.814 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4401373 | 11.97674 | 96598.966 | 97.81 |
| ^3B2u | 2 | 0.6177829 | 16.81073 | 135587.684 | 98.17 |
| ^3B2u | 3 | 0.6438999 | 17.52141 | 141319.696 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7000481 | 19.04928 | 153642.806 | 94.50 |
| ^1B1g | 2 | 0.7048440 | 19.17978 | 154695.365 | 94.78 |
| ^1B1g | 3 | 0.7902905 | 21.50490 | 173448.713 | 2.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6935374 | 18.87211 | 152213.870 | 98.49 |
| ^3B1g | 2 | 0.7054418 | 19.19605 | 154826.587 | 98.31 |
| ^3B1g | 3 | 0.7668664 | 20.86750 | 168307.729 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4542970 | 12.36205 | 99706.660 | 95.98 |
| ^1B1u | 2 | 0.5877034 | 15.99222 | 128985.982 | 94.28 |
| ^1B1u | 3 | 0.6227700 | 16.94643 | 136682.209 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3636564 | 9.89559 | 79813.355 | 99.34 |
| ^3B1u | 2 | 0.4053986 | 11.03146 | 88974.717 | 99.30 |
| ^3B1u | 3 | 0.5807742 | 15.80367 | 127465.208 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3981745 | 10.83488 | 87389.208 | 92.91 |
| ^1B2g | 2 | 0.6902086 | 18.78153 | 151483.270 | 94.51 |
| ^1B2g | 3 | 0.7281591 | 19.81422 | 159812.440 | 90.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3479105 | 9.46713 | 76357.531 | 98.50 |
| ^3B2g | 2 | 0.6813495 | 18.54046 | 149538.922 | 98.35 |
| ^3B2g | 3 | 0.7196285 | 19.58209 | 157940.200 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3981745 | 10.83488 | 87389.208 | 92.91 |
| ^1B3g | 2 | 0.6902086 | 18.78153 | 151483.270 | 94.51 |
| ^1B3g | 3 | 0.7281591 | 19.81422 | 159812.440 | 90.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3479105 | 9.46713 | 76357.531 | 98.50 |
| ^3B3g | 2 | 0.6813495 | 18.54046 | 149538.922 | 98.35 |
| ^3B3g | 3 | 0.7196285 | 19.58209 | 157940.200 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4414020 | 12.01116 | 96876.537 | 97.31 |
| ^1Au | 2 | 0.4542977 | 12.36207 | 99706.817 | 95.98 |
| ^1Au | 3 | 0.8685399 | 23.63417 | 190622.473 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4053874 | 11.03115 | 88972.246 | 99.30 |
| ^3Au | 2 | 0.4348967 | 11.83414 | 95448.786 | 98.80 |
| ^3Au | 3 | 0.8297507 | 22.57867 | 182109.230 | 6.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7795024231
2 ^1Ag -108.7004103493
3 ^1Ag -108.6522260345
1 ^3Ag -108.8237652694
2 ^3Ag -108.7204684898
3 ^3Ag -108.6945936776
1 ^1B3u -108.8517781098
2 ^1B3u -108.7433448871
3 ^1B3u -108.7273957659
1 ^3B3u -108.9374056762
2 ^3B3u -108.7597600070
3 ^3B3u -108.7336430379
1 ^1B2u -108.8517781098
2 ^1B2u -108.7433448871
3 ^1B2u -108.7273957659
1 ^3B2u -108.9374056762
2 ^3B2u -108.7597600070
3 ^3B2u -108.7336430379
1 ^1B1g -108.6774948150
2 ^1B1g -108.6726990049
3 ^1B1g -108.5872524622
1 ^3B1g -108.6840055267
2 ^3B1g -108.6721011145
3 ^3B1g -108.6106765084
1 ^1B1u -108.9232459838
2 ^1B1u -108.7898395735
3 ^1B1u -108.7547729834
1 ^3B1u -109.0138865507
2 ^3B1u -108.9721443139
3 ^3B1u -108.7967687288
1 ^1B2g -108.9793684223
2 ^1B2g -108.6873343859
3 ^1B2g -108.6493838962
1 ^3B2g -109.0296324411
2 ^3B2g -108.6961934861
3 ^3B2g -108.6579144496
1 ^1B3g -108.9793684223
2 ^1B3g -108.6873343859
3 ^1B3g -108.6493838962
1 ^3B3g -109.0296324411
2 ^3B3g -108.6961934861
3 ^3B3g -108.6579144496
1 ^1Au -108.9361409727
2 ^1Au -108.9232452671
3 ^1Au -108.5090030526
1 ^3Au -108.9721555727
2 ^3Au -108.9426462822
3 ^3Au -108.5477922448
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 40019.463 10104.192
Date and time (Linux) : Fri Jan 24 21:25:02 2020
Host name : nazare051.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 7 minutes 3 seconds
Total wall time used in DALTON: 2 hours 48 minutes 25 seconds
Date and time (Linux) : Fri Jan 24 21:25:02 2020
Host name : nazare051.cluster
Reference in New Issue Copy Permalink