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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 20:06:24 2020
Host name : nazare090.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 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.55000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
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: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.841655 0.000000 1.000000 0.000000
IC 18.841655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26822.43 MHz ( 0.894700 cm-1)
@ Nuclear repulsion energy : 15.806451612903 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 2.61 seconds
Total CPU time used in HERMIT: 2.82 seconds
Total wall time used in HERMIT: 0.72 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
-15.669499 -1.164834 -0.542920
Huckel EHT eigenvalues for symmetry : 2
-0.574318
Huckel EHT eigenvalues for symmetry : 3
-0.574318
Huckel EHT eigenvalues for symmetry : 5
-15.670398 -0.873800 -0.356148
Huckel EHT eigenvalues for symmetry : 6
-0.443082
Huckel EHT eigenvalues for symmetry : 7
-0.443082
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:06:24 2020
Host name : nazare090.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 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -108.486329994 1.62D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011370
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.593681512 2.78D-01 -1.07D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011869
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.597926755 6.79D-02 -4.25D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011975
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.598395303 1.31D-02 -4.69D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011473
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.598416134 2.88D-03 -2.08D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011524
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.598417039 5.77D-04 -9.05D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011486
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.598417073 7.07D-05 -3.34D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011490
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.598417073 9.64D-06 -6.21D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011490
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.598417073 9.88D-07 -1.21D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.598417073296 9.88D-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 -15.80725283 -1.18477682 -0.55648584 0.26471381 0.41710221
0.78614058 1.14252996 1.23617571 1.52659063 2.43090320
2.59921713 2.92575219 2.97768947 3.20314328 3.92040557
6.35326020 6.79946085 7.10562466 7.11147984 8.69531453
8.70719196 8.87171033 9.33389068
2 B3u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759
2.56795592 3.12697357 3.20637864 6.75653469 7.01817204
8.59686255 8.70140558 8.85149919 9.23881003 10.77261426
25.84176696
3 B2u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759
2.56795592 3.12697357 3.20637864 6.75653469 7.01817204
8.59686255 8.70140558 8.85149919 9.23881003 10.77261426
25.84176696
4 B1g 0.78614058 2.43090320 2.92575219 6.79946085 7.10562466
8.70719196 8.87171033 10.56157277
5 B1u -15.80668851 -0.92336397 0.16658385 0.36204814 0.55987015
1.01983028 1.22505784 1.39355032 2.38679392 2.97705909
3.01167747 3.09410279 3.16568499 4.12983494 5.00865899
6.75221660 7.12578210 7.58567969 8.05669452 8.66667697
9.01815286 9.20208912
6 B2g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444
3.16778630 3.25248952 3.85187266 7.22927453 7.99847364
8.62863460 8.78367238 9.36841225 9.93495169 12.85769940
26.01570416
7 B3g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444
3.16778630 3.25248952 3.85187266 7.22927453 7.99847364
8.62863460 8.78367238 9.36841225 9.93495169 12.85769940
26.01570416
8 Au 1.01983028 2.97705909 3.16568499 7.12578210 7.58567969
9.01815286 9.20208912 11.01695721
E(LUMO) : -0.03416917 au (symmetry 7)
- E(HOMO) : -0.46232243 au (symmetry 2)
------------------------------------------
gap : 0.42815326 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.610 0.334
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.598417073296
@ Nuclear repulsion: 15.806451612903
@ Electronic energy: -124.404868686199
@ Final gradient norm: 0.000000988137
Date and time (Linux) : Thu Jan 23 20:06:25 2020
Host name : nazare090.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0060 0.0038 0.0911 -0.0162 -0.0000 -0.2354
2 N :s 0.0046 0.6513 0.1938 0.0863 -0.0484 -0.0000 -1.3898
3 N :s 0.0016 0.0058 -0.0045 -0.7867 0.1615 0.0000 2.0252
4 N :s -0.0059 -0.0064 0.0043 -0.2504 0.0928 -0.0000 -1.6445
5 N :s -0.0026 -0.0544 0.1069 3.2381 -0.3825 0.0000 -3.8576
6 N :pz -0.0089 -0.1159 0.6607 -0.0969 -0.2255 -0.0000 -0.0667
7 N :pz 0.0049 0.0003 -0.0093 0.1139 0.9083 0.0000 0.1629
8 N :pz 0.0054 0.0024 -0.0036 -0.5322 -3.8881 -0.0000 -0.5952
9 N :pz 0.0021 0.0160 -0.0211 0.2116 1.5332 -0.0000 0.3552
10 N :dxx -0.0006 0.0015 0.0008 -0.0294 0.0024 0.0810 0.0799
11 N :dyy -0.0006 0.0015 0.0008 -0.0294 0.0024 -0.0810 0.0799
12 N :dzz -0.0008 0.0030 -0.0021 -0.0326 0.0159 0.0000 0.0549
13 N :dxx 0.0019 -0.0054 0.0008 -0.0574 0.0180 -0.3641 0.1169
14 N :dyy 0.0019 -0.0054 0.0008 -0.0574 0.0180 0.3641 0.1169
15 N :dzz 0.0029 0.0002 -0.0062 -0.0485 -0.0223 -0.0000 0.1938
16 N :dxx 0.0005 -0.0011 -0.0042 -0.5805 0.1320 0.3641 1.3650
17 N :dyy 0.0005 -0.0011 -0.0042 -0.5805 0.1320 -0.3641 1.3650
18 N :dzz 0.0004 0.0084 -0.0194 -0.5896 0.1354 0.0000 1.0765
19 N :fxxz -0.0003 0.0000 -0.0000 0.0034 0.0257 -0.0002 0.0034
20 N :fyyz -0.0003 0.0000 -0.0000 0.0034 0.0257 0.0002 0.0034
21 N :fzzz -0.0002 -0.0003 0.0004 0.0035 0.0217 0.0000 0.0036
22 N :fxxz -0.0002 0.0008 -0.0017 0.0523 0.4217 -0.0040 0.0737
23 N :fyyz -0.0002 0.0008 -0.0017 0.0523 0.4217 0.0040 0.0737
24 N :fzzz -0.0003 -0.0016 0.0008 0.0577 0.4168 0.0000 0.0641
25 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 0.0343 0.0252
26 N :g500 -0.0003 0.0009 0.0001 -0.0173 0.0013 0.0000 0.0504
27 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 0.0340 0.0408
28 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 -0.0343 0.0252
29 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 -0.0340 0.0408
30 N :g500 -0.0003 0.0007 -0.0006 -0.0100 0.0078 0.0000 0.0186
Orbital 8 9 10 11 12 13
1 N :s -0.0523 -0.0361 -0.0000 -0.0686 0.0000 0.4153
2 N :s -0.4107 -0.2525 -0.0000 0.0700 0.0000 1.0019
3 N :s 0.4598 0.4370 -0.0000 1.2041 -0.0000 -5.0727
4 N :s -1.0861 -1.0642 0.0000 -2.3465 0.0000 7.8588
5 N :s -0.1279 -0.0405 -0.0000 -0.2474 -0.0000 3.0249
6 N :pz -0.2344 0.7198 0.0000 -0.5662 0.0000 -0.2092
7 N :pz -1.3476 2.3231 -0.0000 0.2898 -0.0000 0.1501
8 N :pz 5.8110 -9.0482 0.0000 -0.8676 0.0000 -0.7741
9 N :pz -1.1768 0.6767 0.0000 0.0033 0.0000 0.0480
10 N :dxx -0.0165 -0.0155 0.0213 -0.0161 -0.1845 -0.1742
11 N :dyy -0.0165 -0.0155 -0.0213 -0.0161 0.1845 -0.1742
12 N :dzz 0.0672 0.0717 -0.0000 0.1249 -0.0000 -0.1500
13 N :dxx 0.1525 0.1614 -0.1200 0.4753 1.2880 -0.2764
14 N :dyy 0.1525 0.1614 0.1200 0.4753 -1.2880 -0.2764
15 N :dzz -0.1601 -0.2629 0.0000 -0.6573 0.0000 -0.5310
16 N :dxx -0.0822 0.0358 0.0706 0.0420 -0.2881 -1.4433
17 N :dyy -0.0822 0.0358 -0.0706 0.0420 0.2881 -1.4433
18 N :dzz 0.6712 0.4314 -0.0000 0.5702 -0.0000 -1.3648
19 N :fxxz -0.0357 0.0587 -0.0357 0.0154 -0.0017 0.0105
20 N :fyyz -0.0357 0.0587 0.0357 0.0154 0.0017 0.0105
21 N :fzzz -0.0330 0.0499 -0.0000 0.0099 -0.0000 0.0077
22 N :fxxz -0.6276 1.0358 0.3396 0.1109 0.0123 0.0732
23 N :fyyz -0.6276 1.0358 -0.3396 0.1109 -0.0123 0.0732
24 N :fzzz -0.6144 1.0673 -0.0000 0.2588 -0.0000 0.1756
25 N :g500 -0.0058 -0.0065 0.0099 -0.0104 -0.0890 -0.0572
26 N :g500 -0.0116 -0.0131 0.0000 -0.0208 -0.0000 -0.1144
27 N :g500 0.0152 0.0192 0.0055 0.0340 -0.0861 -0.1023
28 N :g500 -0.0058 -0.0065 -0.0099 -0.0104 0.0890 -0.0572
29 N :g500 0.0152 0.0192 -0.0055 0.0340 0.0861 -0.1023
30 N :g500 0.0202 0.0327 -0.0000 0.0539 -0.0000 -0.0512
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6192 0.3636 -0.1725 -0.7968 0.1492 -0.0000 -0.6959
2 N :px 0.0030 -0.8186 0.0769 -2.3188 -0.3622 0.0000 2.0167
3 N :px -0.0525 3.5707 -0.3483 9.5245 1.5473 -0.0000 -8.8554
4 N :px 0.0525 -1.2059 0.0745 -0.8119 -0.2157 0.0000 0.7947
5 N :dxz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 -0.0000 -0.1077
6 N :dxz -0.0039 0.0788 0.5908 -0.0304 1.4312 -0.0000 0.8110
7 N :dxz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 0.0000 -0.2334
8 N :fxxx 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746
9 N :fxyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746
10 N :fxzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 0.0000 0.0775
11 N :fxxx 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694
12 N :fxyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694
13 N :fxzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 -0.0000 1.2768
14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543
15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543
16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 0.0000 -0.0503
Orbital 8 9 10 11
1 N :px -0.1830 0.0757 -0.0000 -4.1812
2 N :px 0.5633 -0.1971 -0.0000 0.6045
3 N :px -2.5091 0.8341 0.0000 5.3574
4 N :px 0.1995 -0.0822 0.0000 0.8434
5 N :dxz 0.2729 0.1342 0.0000 0.1431
6 N :dxz -1.9772 -0.2357 -0.0000 -0.5875
7 N :dxz 0.4869 -0.0107 -0.0000 0.0487
8 N :fxxx 0.0182 -0.0248 -0.0034 0.1450
9 N :fxyy 0.0182 -0.0248 0.0102 0.1450
10 N :fxzz 0.0412 0.0367 -0.0000 0.0907
11 N :fxxx 0.4513 -0.1044 -0.0032 -0.5293
12 N :fxyy 0.4513 -0.1044 0.0095 -0.5293
13 N :fxzz 0.1185 -0.1701 -0.0000 -0.4954
14 N :g500 0.1357 0.1837 -0.1433 0.0677
15 N :g500 0.1357 0.1837 0.4300 0.0677
16 N :g500 0.1179 -0.1762 0.0000 0.0519
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6192 0.3636 -0.1725 -0.7968 0.1492 0.0000 -0.6959
2 N :py 0.0030 -0.8186 0.0769 -2.3188 -0.3622 -0.0000 2.0167
3 N :py -0.0525 3.5707 -0.3483 9.5245 1.5473 0.0000 -8.8554
4 N :py 0.0525 -1.2059 0.0745 -0.8119 -0.2157 -0.0000 0.7947
5 N :dyz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 0.0000 -0.1077
6 N :dyz -0.0039 0.0788 0.5908 -0.0304 1.4312 0.0000 0.8110
7 N :dyz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 -0.0000 -0.2334
8 N :fxxy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746
9 N :fyyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746
10 N :fyzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 -0.0000 0.0775
11 N :fxxy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694
12 N :fyyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694
13 N :fyzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 0.0000 1.2768
14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543
15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543
16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 -0.0000 -0.0503
Orbital 8 9 10 11
1 N :py -0.1830 0.0757 -0.0000 -4.1812
2 N :py 0.5633 -0.1971 0.0000 0.6045
3 N :py -2.5091 0.8341 0.0000 5.3574
4 N :py 0.1995 -0.0822 0.0000 0.8434
5 N :dyz 0.2729 0.1342 0.0000 0.1431
6 N :dyz -1.9772 -0.2357 -0.0000 -0.5875
7 N :dyz 0.4869 -0.0107 0.0000 0.0487
8 N :fxxy 0.0182 -0.0248 0.0102 0.1450
9 N :fyyy 0.0182 -0.0248 -0.0034 0.1450
10 N :fyzz 0.0412 0.0367 0.0000 0.0907
11 N :fxxy 0.4513 -0.1044 0.0095 -0.5293
12 N :fyyy 0.4513 -0.1044 -0.0032 -0.5293
13 N :fyzz 0.1185 -0.1701 -0.0000 -0.4954
14 N :g500 0.1357 0.1837 0.4300 0.0677
15 N :g500 0.1357 0.1837 -0.1433 0.0677
16 N :g500 0.1179 -0.1762 0.0000 0.0519
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1621 0.0426 -0.3689 -0.1945 0.0000 -0.1420 2.4252
2 N :dxy -0.7282 -0.2400 2.5760 0.8307 -0.0000 0.4567 -8.8733
3 N :dxy 0.7281 0.1412 -0.5762 -0.0643 0.0000 -0.0688 0.7014
4 N :fxyz -0.0004 -0.0714 -0.0034 0.0201 -0.0000 0.8204 0.0604
5 N :fxyz -0.0080 0.6792 0.0246 0.0564 0.0000 -0.3367 -0.0237
6 N :g500 0.0687 0.0198 -0.1779 -0.1632 0.2040 -0.0385 0.8847
7 N :g500 0.0687 0.0198 -0.1779 -0.1632 -0.2040 -0.0385 0.8847
8 N :g500 0.0680 0.0110 -0.1721 0.3602 0.0000 -0.0735 0.9251
Orbital 8
1 N :dxy -2.3671
2 N :dxy 14.2135
3 N :dxy -0.7669
6 N :g500 -1.5693
7 N :g500 -1.5693
8 N :g500 -1.5985
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7086 -0.0026 0.0134 0.0663 0.0730 0.0000 -0.1713
2 N :s 0.0041 0.7112 -0.2818 0.2256 0.0865 0.0000 -0.9945
3 N :s 0.0014 0.0150 -0.0935 -0.5118 -0.9584 0.0000 1.3860
4 N :s -0.0050 0.0073 0.0191 -0.2933 -1.5758 -0.0000 -0.7764
5 N :s -0.0027 -0.0234 -0.6620 1.8682 10.8812 0.0000 -1.9893
6 N :pz -0.0086 0.1761 0.6059 -0.5261 0.2082 0.0000 -0.6255
7 N :pz 0.0056 -0.0034 0.1259 0.2649 -0.4246 -0.0000 -0.5287
8 N :pz 0.0021 -0.0103 -0.5758 -1.2122 1.8738 -0.0000 2.1567
9 N :pz 0.0020 -0.0148 1.0223 1.1027 -4.1500 -0.0000 -0.9530
10 N :dxx -0.0006 0.0023 -0.0047 -0.0167 -0.0342 0.0804 0.0391
11 N :dyy -0.0006 0.0023 -0.0047 -0.0167 -0.0342 -0.0804 0.0391
12 N :dzz -0.0009 0.0019 -0.0072 -0.0294 -0.0142 0.0000 0.0733
13 N :dxx 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 -0.3574 0.1547
14 N :dyy 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 0.3574 0.1547
15 N :dzz 0.0029 -0.0061 0.0227 0.0053 -0.1617 0.0000 -0.0183
16 N :dxx 0.0005 0.0043 -0.0414 -0.3631 -1.0274 0.4457 0.7956
17 N :dyy 0.0005 0.0043 -0.0414 -0.3631 -1.0274 -0.4457 0.7956
18 N :dzz 0.0010 0.0011 -0.1180 -0.6364 -0.6366 -0.0000 1.6301
19 N :fxxz -0.0002 0.0001 0.0052 0.0109 -0.0128 -0.0007 -0.0230
20 N :fyyz -0.0002 0.0001 0.0052 0.0109 -0.0128 0.0007 -0.0230
21 N :fzzz -0.0002 0.0001 0.0027 0.0072 -0.0079 -0.0000 -0.0120
22 N :fxxz 0.0001 0.0003 0.0636 0.1294 -0.1838 0.0072 -0.2715
23 N :fyyz 0.0001 0.0003 0.0636 0.1294 -0.1838 -0.0072 -0.2715
24 N :fzzz -0.0000 0.0006 0.0754 0.1643 -0.2424 0.0000 -0.3539
25 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 0.0329 0.0111
26 N :g500 -0.0003 0.0010 -0.0013 -0.0087 -0.0241 0.0000 0.0221
27 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 0.0332 0.0312
28 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 -0.0329 0.0111
29 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 -0.0332 0.0312
30 N :g500 -0.0003 0.0006 -0.0031 -0.0103 -0.0001 0.0000 0.0260
Orbital 8 9 10 11 12
1 N :s 0.1630 0.0387 -0.0000 0.1066 -0.3860
2 N :s 0.9916 0.2285 -0.0000 0.2024 -0.9218
3 N :s -1.9805 -1.2059 -0.0000 -0.5839 5.9196
4 N :s 0.2623 0.3521 0.0000 1.0402 -8.0285
5 N :s 11.2229 0.8937 -0.0000 -2.8227 -8.5634
6 N :pz -0.3503 -0.2320 -0.0000 -0.4588 0.0791
7 N :pz -0.4548 -4.3439 0.0000 0.7366 0.0246
8 N :pz 1.8336 17.9304 0.0000 -3.3922 0.0175
9 N :pz -3.5489 -0.0723 0.0000 1.9971 1.8865
10 N :dxx -0.0735 -0.0025 -0.1376 -0.0166 0.1722
11 N :dyy -0.0735 -0.0025 0.1376 -0.0166 0.1722
12 N :dzz -0.0125 -0.0427 -0.0000 -0.0793 0.1413
13 N :dxx -0.0646 -0.1519 1.0144 -0.2738 0.2967
14 N :dyy -0.0646 -0.1519 -1.0144 -0.2738 0.2967
15 N :dzz -0.3371 -0.0286 -0.0000 0.4798 0.7819
16 N :dxx -1.8085 -0.5302 -0.2572 0.1916 2.1714
17 N :dyy -1.8085 -0.5302 0.2572 0.1916 2.1714
18 N :dzz -0.4679 -2.1677 0.0000 -1.0787 1.2549
19 N :fxxz -0.0169 -0.0918 0.0177 0.0519 0.0034
20 N :fyyz -0.0169 -0.0918 -0.0177 0.0519 0.0034
21 N :fzzz -0.0048 -0.0760 0.0000 0.0276 -0.0099
22 N :fxxz -0.2058 -1.6878 -0.2031 0.5915 -0.0018
23 N :fyyz -0.2058 -1.6878 0.2031 0.5915 -0.0018
24 N :fzzz -0.3165 -1.9372 0.0000 0.8393 0.1429
25 N :g500 -0.0255 -0.0051 -0.0648 0.0012 0.0605
26 N :g500 -0.0510 -0.0101 -0.0000 0.0025 0.1210
27 N :g500 -0.0372 -0.0200 -0.0709 -0.0155 0.1178
28 N :g500 -0.0255 -0.0051 0.0648 0.0012 0.0605
29 N :g500 -0.0372 -0.0200 0.0709 -0.0155 0.1178
30 N :g500 0.0007 -0.0052 -0.0000 -0.0410 0.0359
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621
2 N :px 0.0506 0.9166 -0.9293 -2.5766 -0.0000 1.3048 -2.2462
3 N :px -0.2527 -3.9617 3.8854 10.4681 0.0000 -5.7625 9.5788
4 N :px 0.2389 1.8837 -1.1286 -0.9249 -0.0000 0.9623 -0.7550
5 N :dxz 0.0001 -0.0086 0.1349 -0.0678 -0.0000 -0.1790 -0.1086
6 N :dxz 0.0087 0.0572 -0.5899 0.3156 0.0000 1.6077 1.0043
7 N :dxz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445
8 N :fxxx 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719
9 N :fxyy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719
10 N :fxzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821
11 N :fxxx 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399
12 N :fxyy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399
13 N :fxzz 0.0255 0.4242 -0.4466 -1.1613 -0.0000 0.8547 -1.2106
14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442
15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442
16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 -0.0000 -0.0908 -0.0544
Orbital 8 9 10
1 N :px 0.1218 -0.0000 0.9816
2 N :px 0.7309 -0.0000 -0.1927
3 N :px -2.8189 0.0000 -1.0631
4 N :px -0.1527 -0.0000 -0.3542
5 N :dxz 0.0461 0.0000 0.6149
6 N :dxz -0.1766 -0.0000 -2.2323
7 N :dxz 1.1127 0.0000 0.4599
8 N :fxxx -0.0026 0.0072 0.0162
9 N :fxyy -0.0026 -0.0215 0.0162
10 N :fxzz 0.0656 0.0000 -0.2012
11 N :fxxx 0.4428 0.0012 0.0904
12 N :fxyy 0.4428 -0.0037 0.0904
13 N :fxzz -0.4927 -0.0000 0.0062
14 N :g500 0.0217 -0.1451 0.0746
15 N :g500 0.0217 0.4354 0.0746
16 N :g500 -0.0011 0.0000 0.4231
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621
2 N :py 0.0506 0.9166 -0.9293 -2.5766 0.0000 1.3048 -2.2462
3 N :py -0.2527 -3.9617 3.8854 10.4681 -0.0000 -5.7625 9.5788
4 N :py 0.2389 1.8837 -1.1286 -0.9249 0.0000 0.9623 -0.7550
5 N :dyz 0.0001 -0.0086 0.1349 -0.0678 0.0000 -0.1790 -0.1086
6 N :dyz 0.0087 0.0572 -0.5899 0.3156 -0.0000 1.6077 1.0043
7 N :dyz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445
8 N :fxxy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719
9 N :fyyy 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719
10 N :fyzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821
11 N :fxxy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399
12 N :fyyy 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399
13 N :fyzz 0.0255 0.4242 -0.4466 -1.1613 0.0000 0.8547 -1.2106
14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442
15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442
16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 0.0000 -0.0908 -0.0544
Orbital 8 9 10
1 N :py 0.1218 -0.0000 0.9816
2 N :py 0.7309 -0.0000 -0.1927
3 N :py -2.8189 0.0000 -1.0631
4 N :py -0.1527 -0.0000 -0.3542
5 N :dyz 0.0461 0.0000 0.6149
6 N :dyz -0.1766 -0.0000 -2.2323
7 N :dyz 1.1127 0.0000 0.4599
8 N :fxxy -0.0026 -0.0215 0.0162
9 N :fyyy -0.0026 0.0072 0.0162
10 N :fyzz 0.0656 0.0000 -0.2012
11 N :fxxy 0.4428 -0.0037 0.0904
12 N :fyyy 0.4428 0.0012 0.0904
13 N :fyzz -0.4927 -0.0000 0.0062
14 N :g500 0.0217 0.4354 0.0746
15 N :g500 0.0217 -0.1451 0.0746
16 N :g500 -0.0011 0.0000 0.4231
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1609 0.2751 -0.1661 0.0000 0.2109 0.6425 1.8502
2 N :dxy -0.7148 -2.0287 1.2404 -0.0000 -0.9292 -2.1034 -5.7230
3 N :dxy 0.8914 0.5145 -0.5479 0.0000 0.1284 0.1199 0.6659
4 N :fxyz -0.0014 -0.0353 -0.0641 -0.0000 -0.1582 -0.7970 0.2718
5 N :fxyz 0.0144 0.4062 0.7499 0.0000 -0.0405 0.4781 -0.1803
6 N :g500 0.0658 0.1297 -0.0786 0.2042 0.0183 0.2269 0.5372
7 N :g500 0.0658 0.1297 -0.0786 -0.2042 0.0183 0.2269 0.5372
8 N :g500 0.0663 0.1419 -0.0633 0.0000 0.5609 0.0796 0.5501
Orbital 8
1 N :dxy -3.0115
2 N :dxy 16.6569
3 N :dxy -1.1101
4 N :fxyz -0.0298
5 N :fxyz 0.0267
6 N :g500 -1.8166
7 N :g500 -1.8166
8 N :g500 -1.7829
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.35 seconds
Date and time (Linux) : Thu Jan 23 20:06:25 2020
Host name : nazare090.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 -15.8073
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8067
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 : -109.2396947061982786
Iter. 1: Coupled cluster CC2 energy : -109.2359992111209976
Iter. 2: Coupled cluster CC2 energy : -109.2782152939700779
Iter. 3: Coupled cluster CC2 energy : -109.2933200830962193
Iter. 4: Coupled cluster CC2 energy : -109.2938185741705865
Iter. 5: Coupled cluster CC2 energy : -109.2939632639712784
Iter. 6: Coupled cluster CC2 energy : -109.2939612425810054
Iter. 7: Coupled cluster CC2 energy : -109.2939762180002248
Iter. 8: Coupled cluster CC2 energy : -109.2939806386440296
Iter. 9: Coupled cluster CC2 energy : -109.2939787733204611
Iter. 10: Coupled cluster CC2 energy : -109.2939791982732203
Iter. 11: Coupled cluster CC2 energy : -109.2939789601311276
Iter. 12: Coupled cluster CC2 energy : -109.2939789649373097
CC2 energy converged to within 0.10D-07 is -109.293978964937
Final 2-norm of the CC vector function: 2.66208481D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5984170733
Total MP2 energy: -109.2396947062
Total CC2 energy: -109.2939789649
+--------------------------------------------+
! 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 0.5404218223 14.7056258434
2 0.5977394327 16.2653173601
3 0.6266497722 17.0520077158
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.753557142587795
@@ 1 2 -108.696239532256044
@@ 1 3 -108.667329192760434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5012 %
Double Excitation Contribution : 8.4988 %
||T1||/||T2|| : 3.2812
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 | | 0.931345 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | -0.070017 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | -0.070017 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.073816 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116891 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191313
Printed all double excitations greater than 0.058305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6179 %
Double Excitation Contribution : 17.3821 %
||T1||/||T2|| : 2.1801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.875272 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.100651 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | -0.086973 |
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.120741 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.191195 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.120741 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.191195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.181789
Printed all double excitations greater than 0.083384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6374 %
Double Excitation Contribution : 24.3626 %
||T1||/||T2|| : 1.7620
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 | | 0.257939 |
| 2 2 | 1 1 | 55 | | 0.552567 |
| 3 3 | 1 1 | 70 | | 0.552567 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.191113 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.323936 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.191113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.173940
Printed all double excitations greater than 0.098717
--------------------------
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 0.5191613589 14.1270992052
2 0.5569096213 15.1542816747
3 0.6230713510 16.9546339214
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.774817605994670
@@ 1 2 -108.737069343663450
@@ 1 3 -108.670907613970726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6472 %
Double Excitation Contribution (+/-): 1.2115 % / 2.1412 %
||T1||/||T2|| : 5.3690
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 | | 0.905359 |
| 5 5 | 1 1 | 85 | | -0.320280 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.038959 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.042350 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.042350 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.044251 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.044251 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.055102 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.055102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4321 %
Double Excitation Contribution (+/-): 1.6685 % / 2.8993 %
||T1||/||T2|| : 4.5708
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 | | 0.336056 |
| 5 5 | 1 1 | 85 | | 0.847497 |
| 5 5 | 2 1 | 86 | | -0.223615 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.057127 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.061235 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.069540 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.057127 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.061235 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.069540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2290 %
Double Excitation Contribution (+/-): 3.4770 % / 1.2940 %
||T1||/||T2|| : 4.4677
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 | | 0.654662 |
| 3 3 | 1 1 | 70 | | 0.654662 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.162938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.043685
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4486518279 12.2084372645
2 0.5742646642 15.6265364166
3 0.6289810396 17.1154447288
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.845327137074065
@@ 2 2 -108.719714300707679
@@ 2 3 -108.664997925356573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9733 %
Double Excitation Contribution : 23.0267 %
||T1||/||T2|| : 1.8283
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 | | -0.183690 |
| 6 5 | 1 1 | 66 | | 0.838281 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.219473 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.166524 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.115139 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.125281 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.265351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.175469
Printed all double excitations greater than 0.095972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8823 %
Double Excitation Contribution : 5.1177 %
||T1||/||T2|| : 4.3058
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 | | 0.968305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069903 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050557 |
| 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.047825 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.082950 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.077939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4969 %
Double Excitation Contribution : 8.5031 %
||T1||/||T2|| : 3.2803
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 | | 0.893593 |
| 6 5 | 1 1 | 66 | | 0.297968 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.094687 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.063229 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.083400 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.059577 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.090698 |
| 5 1 2 5 | 15 7 1 1 | 47 95 | 21295 | 0.061089 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.093945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058320
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3951387069 10.7522711696
2 0.5575261649 15.1710586808
3 0.6175186467 16.8035371512
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.898840258040252
@@ 2 2 -108.736452800016480
@@ 2 3 -108.676460318273328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7523 %
Double Excitation Contribution (+/-): 1.3230 % / 3.9246 %
||T1||/||T2|| : 4.2492
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 | | 0.955991 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.078680 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.099960 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.054438 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.066204 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.081075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3914 %
Double Excitation Contribution (+/-): 0.5141 % / 1.0945 %
||T1||/||T2|| : 7.8209
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 | | 0.968736 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.034209 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.034187 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.036592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1267 %
Double Excitation Contribution (+/-): 1.1398 % / 2.7335 %
||T1||/||T2|| : 4.9818
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 | | 0.928377 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.052055 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.052643 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.048150 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.040992 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.075138 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.048591 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.046321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.039361
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4486518279 12.2084372645
2 0.5742646642 15.6265364166
3 0.6289810396 17.1154447288
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.845327137074079
@@ 3 2 -108.719714300707679
@@ 3 3 -108.664997925356687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9733 %
Double Excitation Contribution : 23.0267 %
||T1||/||T2|| : 1.8283
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 | | -0.183690 |
| 7 5 | 1 1 | 66 | | 0.838281 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.265351 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.125281 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.115139 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.166524 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.219473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.175469
Printed all double excitations greater than 0.095972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8823 %
Double Excitation Contribution : 5.1177 %
||T1||/||T2|| : 4.3058
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 | | 0.968305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050557 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069903 |
| 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.047825 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.077939 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.082950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4969 %
Double Excitation Contribution : 8.5031 %
||T1||/||T2|| : 3.2803
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 | | 0.893593 |
| 7 5 | 1 1 | 66 | | 0.297968 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.059577 |
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.083400 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.094687 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.063229 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.093945 |
| 5 1 3 5 | 7 7 1 1 | 47 95 | 21295 | 0.061089 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.090698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058320
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3951387069 10.7522711696
2 0.5575261649 15.1710586808
3 0.6175186467 16.8035371512
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.898840258040266
@@ 3 2 -108.736452800016480
@@ 3 3 -108.676460318273456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7523 %
Double Excitation Contribution (+/-): 1.3230 % / 3.9246 %
||T1||/||T2|| : 4.2492
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 | | 0.955991 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.081075 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.066204 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.054438 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.099960 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.078680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3914 %
Double Excitation Contribution (+/-): 0.5141 % / 1.0945 %
||T1||/||T2|| : 7.8209
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 | | 0.968736 |
+-----------------------------------------------------------------------------+
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.036592 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.034209 |
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.034187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1267 %
Double Excitation Contribution (+/-): 1.1398 % / 2.7335 %
||T1||/||T2|| : 4.9818
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 | | 0.928377 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.075138 |
| 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.040992 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.048150 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.052643 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.046321 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.048591 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.052055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.039361
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6291551766 17.1201832379
2 0.6369511733 17.3323230994
3 0.8491549271 23.1066809750
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.664823788344634
@@ 4 2 -108.657027791646897
@@ 4 3 -108.444824037840007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6518 %
Double Excitation Contribution : 22.3482 %
||T1||/||T2|| : 1.8640
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 | | 0.612739 |
| 3 2 | 1 1 | 17 | | 0.612753 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.217325 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.186459 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.186456 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.217322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.176241
Printed all double excitations greater than 0.094548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2160 %
Double Excitation Contribution : 20.7840 %
||T1||/||T2|| : 1.9523
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 | | -0.619210 |
| 3 2 | 1 1 | 17 | | 0.619218 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.194373 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.194373 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.194371 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.194371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.178007
Printed all double excitations greater than 0.091179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6730 %
Double Excitation Contribution : 82.3270 %
||T1||/||T2|| : 0.4633
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 | | 0.213660 |
| 2 3 | 2 1 | 33 | | 0.202447 |
| 3 2 | 1 1 | 17 | | 0.213742 |
| 3 2 | 2 1 | 18 | | 0.202527 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.437884 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.463905 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.463715 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.437698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.084079
Printed all double excitations greater than 0.181468
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6309347047 17.1686066612
2 0.6362887486 17.3142976070
3 0.8475813315 23.0638612601
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.663044260230734
@@ 4 2 -108.657690216322564
@@ 4 3 -108.446397633458702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3099 %
Double Excitation Contribution (+/-): 0.5778 % / 5.1123 %
||T1||/||T2|| : 4.0712
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 | | 0.675624 |
| 3 2 | 1 1 | 17 | | 0.675606 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.102956 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.085806 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.085808 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.102959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1756 %
Double Excitation Contribution (+/-): 0.5939 % / 6.2305 %
||T1||/||T2|| : 3.6951
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 | | -0.671494 |
| 3 2 | 1 1 | 17 | | 0.671594 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.122592 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.087652 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.087641 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.122575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193055
Printed all double excitations greater than 0.052247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.2425 %
Double Excitation Contribution (+/-): 0.1914 % / 57.5662 %
||T1||/||T2|| : 0.8552
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 | | 0.316318 |
| 2 3 | 2 1 | 33 | | 0.325660 |
| 3 2 | 1 1 | 17 | | 0.316347 |
| 3 2 | 2 1 | 18 | | 0.325687 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.392329 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.362659 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.362628 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.392297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.129988
Printed all double excitations greater than 0.151997
*******************************************************************************
--------------------------
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. 73
Start vector guessed from diagonal
... selected element no. 57
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 0.2785247804 7.5790448128
2 0.3449261021 9.3859166895
3 0.4829300648 13.1411955396
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.015454184487311
@@ 5 2 -108.949052862791959
@@ 5 3 -108.811048900143618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6506 %
Double Excitation Contribution : 3.3494 %
||T1||/||T2|| : 5.3718
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 | | -0.690458 |
| 7 3 | 1 1 | 73 | | 0.690458 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.037662 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.037662 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047334 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196622
Printed all double excitations greater than 0.036603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5894 %
Double Excitation Contribution : 4.4106 %
||T1||/||T2|| : 4.6554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.623790 |
| 5 1 | 2 2 | 30 | | -0.214267 |
| 6 2 | 1 1 | 57 | | -0.504497 |
| 7 3 | 1 1 | 73 | | -0.504497 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.053465 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.066394 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.066394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.042003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0589 %
Double Excitation Contribution : 6.9411 %
||T1||/||T2|| : 3.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.210589 |
| 5 1 | 1 2 | 29 | | 0.833391 |
| 6 2 | 1 1 | 57 | | 0.264923 |
| 7 3 | 1 1 | 73 | | 0.264923 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.086042 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.070510 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.107851 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.107851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192934
Printed all double excitations greater than 0.052692
*******************************************************************************
--------------------------
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. 73
Start vector guessed from diagonal
... selected element no. 57
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 0.1585008748 4.3130282016
2 0.2059066829 5.6030058587
3 0.3473083298 9.4507404006
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.135478090144446
@@ 5 2 -109.088072282077093
@@ 5 3 -108.946670635170506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2495 %
Double Excitation Contribution (+/-): 0.2631 % / 0.4874 %
||T1||/||T2|| : 11.4999
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 | | 0.689993 |
| 7 3 | 1 1 | 73 | | 0.689993 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004190 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004190 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008232 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007294 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.005521 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006725 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005001 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005094 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008232 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.007294 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.005521 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006725 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005001 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005094 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.016431 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007613 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.009076 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.014093 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007405 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008196 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004066 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004242 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.013814 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.014093 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011433 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.007405 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.009071 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008196 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.008034 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005827 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004166 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004102 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.016431 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007613 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009076 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004066 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004242 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003643 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003643 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006066 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009185 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004661 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006094 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009185 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006094 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008240 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.007621 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.008164 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.005559 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006361 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005184 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004992 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009370 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005764 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003820 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009370 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005764 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.007001 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003592 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003738 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006066 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009185 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006094 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009185 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004661 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006094 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009370 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005764 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.007621 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.008164 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.005559 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006361 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005184 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004992 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.007001 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003820 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003592 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003738 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009370 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005764 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008240 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.013814 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011433 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.009071 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.008034 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005827 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004166 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.003465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2050 %
Double Excitation Contribution (+/-): 0.1996 % / 0.5955 %
||T1||/||T2|| : 11.1705
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 | | 0.695874 |
| 7 3 | 1 1 | 73 | | -0.695874 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003914 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003914 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008521 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007649 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.005715 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.007253 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005134 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005425 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008521 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.007649 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.005715 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.007253 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005134 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005425 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.017097 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.008024 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.009248 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.015654 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013378 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.009995 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003901 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009614 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006842 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003994 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004885 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005004 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.013721 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.015654 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008529 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013378 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008211 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.009995 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003901 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009614 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006842 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004885 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005004 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.017097 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.008024 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.009248 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003994 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005724 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009027 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004916 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006059 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009104 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.007679 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.008660 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.005562 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006144 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005478 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004813 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003571 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009082 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005682 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005724 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009027 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004916 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006059 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.007679 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.008660 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.005562 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.006144 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005478 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004813 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003571 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009082 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005682 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009104 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005075 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004312 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.003718 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004129 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005095 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004441 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005075 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004312 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.013721 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.003718 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008529 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.008211 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004129 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005095 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.003567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4612 %
Double Excitation Contribution (+/-): 0.5074 % / 1.0314 %
||T1||/||T2|| : 7.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.932259 |
| 5 1 | 2 2 | 30 | | -0.298212 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043600 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043600 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035767 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024810
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2403980396 6.5415634178
2 0.4256312742 11.5820161336
3 0.6437366637 17.5169656846
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.053580925376238
@@ 6 2 -108.868347690753808
@@ 6 3 -108.650242301286625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4674 %
Double Excitation Contribution : 6.5326 %
||T1||/||T2|| : 3.7826
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 | | 0.953973 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.080292 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.052829 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.128163 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.106827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193357
Printed all double excitations greater than 0.051118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9964 %
Double Excitation Contribution : 3.0036 %
||T1||/||T2|| : 5.6827
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 | | 0.944034 |
| 5 2 | 2 1 | 34 | | -0.249425 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.037711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196973
Printed all double excitations greater than 0.034662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1831 %
Double Excitation Contribution : 7.8169 %
||T1||/||T2|| : 3.4341
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 | | 0.204873 |
| 5 2 | 2 1 | 34 | | 0.926881 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 26 5 1 2 | 114 20 | 2299 | -0.064839 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.126403 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.066934 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.113752 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | -0.067105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192024
Printed all double excitations greater than 0.055918
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2065431522 5.6203250703
2 0.3829804918 10.4214293080
3 0.6375559435 17.3487797329
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.087435812744516
@@ 6 2 -108.910998473110524
@@ 6 3 -108.656423021474851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1867 %
Double Excitation Contribution (+/-): 0.5645 % / 1.2488 %
||T1||/||T2|| : 7.3585
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 | | 0.974956 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.030672 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.027385 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040951 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052149 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1541 %
Double Excitation Contribution (+/-): 0.2033 % / 0.6426 %
||T1||/||T2|| : 10.8266
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 | | 0.940547 |
| 5 2 | 2 1 | 34 | | -0.280683 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007531 |
| 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003865 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007784 |
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | 0.005011 |
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.005438 |
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004216 |
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004634 |
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | -0.006104 |
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.011590 |
| 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | 0.007378 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.006220 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011677 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007784 |
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004216 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004833 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.015428 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004231 |
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.005516 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | 0.009591 |
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | -0.006613 |
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.003723 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005683 |
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003825 |
| 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004055 |
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.004622 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.016706 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.003857 |
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004143 |
| 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.003972 |
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.005045 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007359 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.007499 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.009228 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.015019 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.015385 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.009946 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.012163 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | 0.004173 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.010858 |
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006239 |
| 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.003944 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.004967 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.008046 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.015089 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007980 |
| 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004062 |
| 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.003864 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.005038 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.005588 |
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | -0.004522 |
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.010267 |
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | 0.004035 |
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004166 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.005433 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.005004 |
| 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | 0.003889 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.012772 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004166 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004142 |
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004792 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.004528 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004982 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004386 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004433 |
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006417 |
| 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | 0.003966 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.008774 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005194 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.005249 |
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004055 |
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.004089 |
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004373 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010474 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | 0.006638 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.009566 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | 0.003780 |
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | -0.008151 |
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004485 |
| 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.003972 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.005042 |
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.005175 |
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.003846 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.004811 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.004401 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.005195 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.008066 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | -0.007096 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | -0.004884 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | -0.005199 |
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | 0.006279 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007402 |
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.003827 |
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.005895 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005249 |
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.004335 |
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004792 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004656 |
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004218 |
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.007497 |
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004289 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007336 |
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.005025 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.009645 |
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004386 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004233 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.006144 |
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004333 |
| 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004070 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.006525 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.003679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1729 %
Double Excitation Contribution (+/-): 0.8287 % / 1.9984 %
||T1||/||T2|| : 5.8627
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 | | 0.273602 |
| 5 2 | 2 1 | 34 | | 0.864077 |
| 6 1 | 1 1 | 1 | | 0.321438 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040232 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.047811 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.048561 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.054450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033628
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2403980396 6.5415634178
2 0.4256312742 11.5820161336
3 0.6437366637 17.5169656846
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.053580925376238
@@ 7 2 -108.868347690753808
@@ 7 3 -108.650242301286625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4674 %
Double Excitation Contribution : 6.5326 %
||T1||/||T2|| : 3.7826
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 | | 0.953973 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.080292 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.052829 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.106827 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.128163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193357
Printed all double excitations greater than 0.051118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9964 %
Double Excitation Contribution : 3.0036 %
||T1||/||T2|| : 5.6827
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 | | 0.944034 |
| 5 3 | 2 1 | 42 | | -0.249425 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.037711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196973
Printed all double excitations greater than 0.034662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1831 %
Double Excitation Contribution : 7.8169 %
||T1||/||T2|| : 3.4341
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 | | 0.204873 |
| 5 3 | 2 1 | 42 | | 0.926881 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 7 6 1 2 | 7 21 | 2307 | -0.064839 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.126403 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.066934 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.113752 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | -0.067105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192024
Printed all double excitations greater than 0.055918
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2065431522 5.6203250703
2 0.3829804918 10.4214293080
3 0.6375559435 17.3487797329
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.087435812744516
@@ 7 2 -108.910998473110524
@@ 7 3 -108.656423021474865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1867 %
Double Excitation Contribution (+/-): 0.5645 % / 1.2488 %
||T1||/||T2|| : 7.3585
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 | | 0.974956 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.030672 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.027385 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041003 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052149 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1541 %
Double Excitation Contribution (+/-): 0.2033 % / 0.6426 %
||T1||/||T2|| : 10.8266
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 | | 0.940547 |
| 5 3 | 2 1 | 42 | | -0.280683 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007531 |
| 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003865 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007784 |
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004216 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007784 |
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | 0.005011 |
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.005438 |
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.004216 |
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004634 |
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.003723 |
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | -0.006104 |
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.011590 |
| 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | 0.007378 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.006220 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011677 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004833 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.015428 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004231 |
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.005516 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | 0.009591 |
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | -0.006613 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005683 |
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003825 |
| 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004055 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.006525 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.010858 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.004967 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.008046 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.015089 |
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.010267 |
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | 0.004035 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.016706 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.003857 |
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004143 |
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004166 |
| 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | 0.003889 |
| 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.003864 |
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.005588 |
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | -0.004522 |
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.004622 |
| 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.003972 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007359 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.005004 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.009228 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.015385 |
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.012163 |
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006239 |
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.005045 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007980 |
| 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.003944 |
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.004335 |
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004656 |
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004792 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.012772 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004166 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005249 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010474 |
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004373 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004142 |
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004792 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | 0.006638 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.009566 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | 0.003780 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004982 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004386 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004433 |
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004485 |
| 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.003972 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004289 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.005042 |
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006417 |
| 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | 0.003966 |
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.005175 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005194 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004218 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.004811 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.005249 |
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004055 |
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.004089 |
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | -0.008151 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.004401 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.005195 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.008066 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | -0.007096 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | -0.004884 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | -0.005199 |
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | 0.006279 |
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.003846 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007402 |
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.003827 |
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.005895 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.004528 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.007497 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.008774 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003797 |
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | -0.004173 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.009645 |
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004386 |
| 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004062 |
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.005038 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004233 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007336 |
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.005025 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.005433 |
| 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004070 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004333 |
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.007499 |
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.015019 |
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.009946 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.006144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.003679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1729 %
Double Excitation Contribution (+/-): 0.8287 % / 1.9984 %
||T1||/||T2|| : 5.8627
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 | | 0.273602 |
| 5 3 | 2 1 | 42 | | 0.864077 |
| 7 1 | 1 1 | 1 | | 0.321438 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040232 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.047811 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.054450 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.048561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033628
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2481423081 6.7522956858
2 0.2785249237 7.5790487096
3 0.7495800708 20.3971113030
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.045836656787628
@@ 8 2 -109.015454041282666
@@ 8 3 -108.544398894126658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2103 %
Double Excitation Contribution : 2.7897 %
||T1||/||T2|| : 5.9031
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 | | 0.691142 |
| 7 2 | 1 1 | 17 | | -0.691135 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.035523 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.035524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6506 %
Double Excitation Contribution : 3.3494 %
||T1||/||T2|| : 5.3718
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 | | 0.690457 |
| 7 2 | 1 1 | 17 | | 0.690460 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.036948 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.036948 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047333 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196622
Printed all double excitations greater than 0.036603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4638 %
Double Excitation Contribution : 7.5362 %
||T1||/||T2|| : 3.5027
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 | | 0.672135 |
| 7 2 | 2 1 | 18 | | 0.672089 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.081017 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.093474 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.081012 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.093480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192316
Printed all double excitations greater than 0.054904
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2059050181 5.6029605595
2 0.2451444092 6.6707187046
3 0.7470296744 20.3277114861
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.088073946792548
@@ 8 2 -109.048834555775841
@@ 8 3 -108.546949290545797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2049 %
Double Excitation Contribution (+/-): 0.1996 % / 0.5955 %
||T1||/||T2|| : 11.1702
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 | | 0.695884 |
| 7 2 | 1 1 | 17 | | 0.695865 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003914 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003914 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.008524 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.007649 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.005715 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.008522 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.007649 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.005715 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.007254 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005134 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005425 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.007254 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005135 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005425 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.014980 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009978 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008954 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005715 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004337 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.017770 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.011425 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.010291 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003716 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004439 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.014983 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.009978 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008955 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005715 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004337 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004439 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.013721 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.017767 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.008529 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.011425 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008211 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.010291 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003715 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005724 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009028 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006060 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004916 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009105 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.007681 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.008660 |
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.005562 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003571 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.006144 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005478 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.004814 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005094 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009083 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005682 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005724 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004916 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009028 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006060 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009083 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.007679 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.008661 |
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.005563 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.006144 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005478 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.004814 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003571 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005095 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005682 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009105 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005075 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004311 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005307 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004129 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004440 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.003994 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003765 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005075 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004312 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008211 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004129 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003765 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004441 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.013722 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.008530 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005307 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.003994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.003567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9631 %
Double Excitation Contribution (+/-): 0.2384 % / 0.7985 %
||T1||/||T2|| : 9.7695
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 | | -0.697182 |
| 7 2 | 1 1 | 17 | | 0.697186 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.020782 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.020787 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.023478 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.023478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8712 %
Double Excitation Contribution (+/-): 0.4866 % / 1.6422 %
||T1||/||T2|| : 6.7804
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 | | 0.688425 |
| 7 2 | 2 1 | 18 | | 0.688505 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.036083 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.042261 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.036071 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.042275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029181
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 : -109.2939789649373097
Iter. 1: Coupled cluster CCSD energy : -108.9469471419081543
Iter. 2: Coupled cluster CCSD energy : -109.0938726646801058
Iter. 3: Coupled cluster CCSD energy : -109.0997754682740464
Iter. 4: Coupled cluster CCSD energy : -109.1083966768624265
Iter. 5: Coupled cluster CCSD energy : -109.1120999815523334
Iter. 6: Coupled cluster CCSD energy : -109.1133508367491629
Iter. 7: Coupled cluster CCSD energy : -109.1137053475685690
Iter. 8: Coupled cluster CCSD energy : -109.1138527498470125
Iter. 9: Coupled cluster CCSD energy : -109.1138672755732131
Iter. 10: Coupled cluster CCSD energy : -109.1138553593619065
Iter. 11: Coupled cluster CCSD energy : -109.1138650033339985
Iter. 12: Coupled cluster CCSD energy : -109.1138618019144104
Iter. 13: Coupled cluster CCSD energy : -109.1138620671432164
Iter. 14: Coupled cluster CCSD energy : -109.1138620820293141
Iter. 15: Coupled cluster CCSD energy : -109.1138622201237496
Iter. 16: Coupled cluster CCSD energy : -109.1138623114765522
Iter. 17: Coupled cluster CCSD energy : -109.1138623509165342
Iter. 18: Coupled cluster CCSD energy : -109.1138623274872117
Iter. 19: Coupled cluster CCSD energy : -109.1138623421474705
Iter. 20: Coupled cluster CCSD energy : -109.1138623453500713
CCSD energy converged to within 0.10D-07 is -109.113862345350
Final 2-norm of the CC vector function: 1.14475803D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5984170733
Total RSTAR energy: -109.2939789649
Total CCSD energy: -109.1138623454
+--------------------------------------------+
! 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 0.2608883971 7.0991344100
2 0.4210242508 11.4566526496
3 0.4909786294 13.3602081234
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.852973948229646
@@ 1 2 -108.692838094572920
@@ 1 3 -108.622883715952511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2214 %
Double Excitation Contribution : 98.7786 %
||T1||/||T2|| : 0.1112
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 | | -0.065811 |
| 2 2 | 2 1 | 56 | | 0.026727 |
| 3 3 | 1 1 | 70 | | -0.065811 |
| 3 3 | 2 1 | 71 | | 0.026727 |
| 5 5 | 1 1 | 85 | | -0.026644 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.394212 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.394212 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.738797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.022104
Printed all double excitations greater than 0.198775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9141 %
Double Excitation Contribution : 98.0859 %
||T1||/||T2|| : 0.1397
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 | | -0.028510 |
| 2 2 | 1 1 | 55 | | -0.083867 |
| 2 2 | 2 1 | 56 | | 0.031265 |
| 3 3 | 1 1 | 70 | | -0.083867 |
| 3 3 | 2 1 | 71 | | 0.031265 |
| 5 5 | 1 1 | 85 | | -0.030068 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.307276 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.221414 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.307276 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.547995 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.260024 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.547995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.027670
Printed all double excitations greater than 0.198077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6603 %
Double Excitation Contribution : 95.3397 %
||T1||/||T2|| : 0.2211
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 | | -0.178863 |
| 5 5 | 1 1 | 85 | | -0.106919 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.562947 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.256894 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.562947 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.256894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8996
Printed all single excitations greater than 0.043175
Printed all double excitations greater than 0.195284
--------------------------
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 0.4489826812 12.2174402415
2 0.4676021610 12.7241020609
3 0.5216454359 14.1946943774
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.664879664157951
@@ 1 2 -108.646260184330842
@@ 1 3 -108.592216909458799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5121 %
Double Excitation Contribution (+/-): 65.8683 % / 22.6196 %
||T1||/||T2|| : 0.3607
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 | | 0.131476 |
| 3 3 | 1 1 | 70 | | 0.131476 |
| 5 5 | 1 1 | 85 | | -0.251990 |
| 5 5 | 2 1 | 86 | | 0.082665 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.218230 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.279452 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.218230 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.279452 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.732682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.067859
Printed all double excitations greater than 0.188136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3593 %
Double Excitation Contribution (+/-): 2.0564 % / 84.5843 %
||T1||/||T2|| : 0.3927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.337513 |
| 5 5 | 2 1 | 86 | | 0.098391 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.598770 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.208371 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.598770 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.208371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.073101
Printed all double excitations greater than 0.186162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0700 %
Double Excitation Contribution (+/-): 0.4282 % / 1.5018 %
||T1||/||T2|| : 7.1284
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 | | 0.928946 |
| 5 5 | 1 1 | 85 | | -0.220887 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.031164 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.031164 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.037829 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.032291 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.032291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027785
*******************************************************************************
--------------------------
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 0.3577232731 9.7341454251
2 0.4548446865 12.3769535214
3 0.4841685249 13.1748957541
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.756139072253887
@@ 2 2 -108.659017658804586
@@ 2 3 -108.629693820425530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9236 %
Double Excitation Contribution : 78.0764 %
||T1||/||T2|| : 0.5299
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 | | -0.101962 |
| 6 5 | 1 1 | 66 | | 0.445813 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.186540 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.661342 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.499439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.093645
Printed all double excitations greater than 0.176722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6195 %
Double Excitation Contribution : 86.3805 %
||T1||/||T2|| : 0.3971
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 | | -0.096963 |
| 6 5 | 1 1 | 66 | | -0.344531 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.251963 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.759934 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.358517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.073809
Printed all double excitations greater than 0.185882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0592 %
Double Excitation Contribution : 51.9408 %
||T1||/||T2|| : 0.9619
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 | | 0.677816 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.383637 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.210645 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.149211 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.260035 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.237275 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.252759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.138649
Printed all double excitations greater than 0.144140
*******************************************************************************
--------------------------
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 0.3302083641 8.9854266646
2 0.3629275909 9.8757621164
3 0.4084069444 11.1133182785
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.783653981260784
@@ 2 2 -108.750934754447442
@@ 2 3 -108.705455400935890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8518 %
Double Excitation Contribution (+/-): 6.3722 % / 90.7760 %
||T1||/||T2|| : 0.1713
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 | | -0.141147 |
| 2 1 | 2 2 | 17 | | 0.051383 |
| 2 1 | 3 2 | 18 | | 0.044085 |
| 6 5 | 1 1 | 66 | | -0.036533 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.240846 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.616476 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.033775
Printed all double excitations greater than 0.197128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8458 %
Double Excitation Contribution (+/-): 5.4017 % / 15.7525 %
||T1||/||T2|| : 1.9306
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 | | 0.872087 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.224471 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.287888 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.168509 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.152324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.177590
Printed all double excitations greater than 0.091987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3153 %
Double Excitation Contribution (+/-): 15.9724 % / 15.7123 %
||T1||/||T2|| : 1.4684
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 | | 0.808735 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.388552 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.281878 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.189334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.165306
Printed all double excitations greater than 0.112578
*******************************************************************************
--------------------------
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 0.3577232731 9.7341454251
2 0.4548446865 12.3769535214
3 0.4841685249 13.1748957541
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.756139072253902
@@ 3 2 -108.659017658804572
@@ 3 3 -108.629693820425544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9236 %
Double Excitation Contribution : 78.0764 %
||T1||/||T2|| : 0.5299
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 | | -0.101962 |
| 7 5 | 1 1 | 66 | | 0.445813 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.661342 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.186540 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.499439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.093645
Printed all double excitations greater than 0.176722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6195 %
Double Excitation Contribution : 86.3805 %
||T1||/||T2|| : 0.3971
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 | | -0.096963 |
| 7 5 | 1 1 | 66 | | -0.344531 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.251963 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.358517 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.759934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.073809
Printed all double excitations greater than 0.185882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0592 %
Double Excitation Contribution : 51.9408 %
||T1||/||T2|| : 0.9619
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 | | 0.677816 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.260035 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.149211 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.210645 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.383637 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.252759 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.237275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.138649
Printed all double excitations greater than 0.144140
*******************************************************************************
--------------------------
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 0.3302083641 8.9854266646
2 0.3629275909 9.8757621164
3 0.4084069444 11.1133182785
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.783653981260798
@@ 3 2 -108.750934754447456
@@ 3 3 -108.705455400935904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8518 %
Double Excitation Contribution (+/-): 6.3722 % / 90.7760 %
||T1||/||T2|| : 0.1713
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 | | -0.141147 |
| 3 1 | 2 2 | 17 | | 0.051383 |
| 3 1 | 3 2 | 18 | | 0.044085 |
| 7 5 | 1 1 | 66 | | -0.036533 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.616476 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.240846 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.033775
Printed all double excitations greater than 0.197128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8458 %
Double Excitation Contribution (+/-): 5.4017 % / 15.7525 %
||T1||/||T2|| : 1.9306
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 | | 0.872087 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.168509 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.287888 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.224471 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.152324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.177590
Printed all double excitations greater than 0.091987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3153 %
Double Excitation Contribution (+/-): 15.9724 % / 15.7123 %
||T1||/||T2|| : 1.4684
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 | | 0.808735 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.281878 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.388552 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.189334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.165306
Printed all double excitations greater than 0.112578
*******************************************************************************
--------------------------
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 0.3908442853 10.6354140146
2 0.4006186726 10.9013886228
3 0.4333451424 11.7919211665
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.723018060011185
@@ 4 2 -108.713243672713958
@@ 4 3 -108.680517202909385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3739 %
Double Excitation Contribution : 94.6261 %
||T1||/||T2|| : 0.2383
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 | | -0.149687 |
| 2 3 | 2 1 | 33 | | 0.051428 |
| 3 2 | 1 1 | 17 | | -0.149687 |
| 3 2 | 2 1 | 18 | | 0.051428 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.494129 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.405464 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.405461 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.494133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.046363
Printed all double excitations greater than 0.194552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0119 %
Double Excitation Contribution : 99.9881 %
||T1||/||T2|| : 0.0109
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 | | -0.003015 |
| 2 3 | 5 1 | 36 | | 0.006391 |
| 3 2 | 1 1 | 17 | | -0.003015 |
| 3 2 | 5 1 | 21 | | 0.006396 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.443173 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.535354 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.535136 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.442956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.002180
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6730 %
Double Excitation Contribution : 94.3270 %
||T1||/||T2|| : 0.2452
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 | | 0.156486 |
| 3 2 | 1 1 | 17 | | -0.156485 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.461431 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.461441 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.461441 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.461431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.047636
Printed all double excitations greater than 0.194244
*******************************************************************************
--------------------------
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 0.2602684829 7.0822656868
2 0.3203730267 8.7177935211
3 0.4152126492 11.2985109252
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.853593862417995
@@ 4 2 -108.793489318610497
@@ 4 3 -108.698649696189122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2670 %
Double Excitation Contribution (+/-): 0.0728 % / 99.6603 %
||T1||/||T2|| : 0.0517
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 | | -0.031330 |
| 2 3 | 5 1 | 36 | | 0.011312 |
| 3 2 | 1 1 | 17 | | -0.031330 |
| 3 2 | 5 1 | 21 | | 0.011312 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488124 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483773 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483773 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.010334
Printed all double excitations greater than 0.199733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0258 %
Double Excitation Contribution (+/-): 0.1660 % / 98.8083 %
||T1||/||T2|| : 0.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.066379 |
| 3 2 | 1 1 | 17 | | 0.066379 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.493926 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476237 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.476237 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.493926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.020256
Printed all double excitations greater than 0.198972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4706 %
Double Excitation Contribution (+/-): 8.6180 % / 78.9114 %
||T1||/||T2|| : 0.3775
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 | | 0.228501 |
| 2 3 | 2 1 | 33 | | -0.079635 |
| 3 2 | 1 1 | 17 | | -0.228501 |
| 3 2 | 2 1 | 18 | | 0.079635 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.254229 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.389133 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.407089 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.407089 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.389133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9033
Printed all single excitations greater than 0.070627
Printed all double excitations greater than 0.187114
*******************************************************************************
--------------------------
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 0.1819734143 4.9517484917
2 0.2847522127 7.7485018635
3 0.5346317026 14.5480686705
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.931888931081730
@@ 5 2 -108.829110132682615
@@ 5 3 -108.579230642742033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7630 %
Double Excitation Contribution : 5.2370 %
||T1||/||T2|| : 4.2538
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 | | -0.682091 |
| 7 3 | 1 1 | 73 | | 0.682091 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.077672 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.051414 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.077672 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.051414 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060556 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.060556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194693
Printed all double excitations greater than 0.045769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1082 %
Double Excitation Contribution : 4.8918 %
||T1||/||T2|| : 4.4093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.654238 |
| 5 1 | 2 2 | 30 | | -0.252725 |
| 6 2 | 1 1 | 57 | | -0.472366 |
| 7 3 | 1 1 | 73 | | -0.472366 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.053940 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.047758 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.047758 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.046019 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.046019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5888 %
Double Excitation Contribution : 6.4112 %
||T1||/||T2|| : 3.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.205989 |
| 5 1 | 1 2 | 29 | | 0.685052 |
| 5 1 | 2 2 | 30 | | 0.391063 |
| 6 2 | 1 1 | 57 | | 0.321288 |
| 7 3 | 1 1 | 73 | | 0.321288 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.066392 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.052374 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.056573 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.069864 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.069864 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.064419 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.064419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.193483
Printed all double excitations greater than 0.050641
*******************************************************************************
--------------------------
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 0.0305653364 0.8317251133
2 0.1027031372 2.7946945264
3 0.2844154239 7.7393373744
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.083297008911700
@@ 5 2 -109.011159208133734
@@ 5 3 -108.829446921472709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4162 %
Double Excitation Contribution (+/-): 0.1679 % / 0.4159 %
||T1||/||T2|| : 13.0498
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 | | 0.690161 |
| 7 3 | 1 1 | 73 | | 0.690161 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004363 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003594 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004363 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003594 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006179 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006189 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003955 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005592 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004349 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004288 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006179 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006189 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003955 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005592 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004349 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004288 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006538 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003094 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004591 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003414 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004828 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003217 |
| 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | -0.003213 |
| 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | -0.003213 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003217 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007973 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004591 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007805 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005441 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006616 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004650 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003685 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003515 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006538 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003094 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003414 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004828 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003203 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003203 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007201 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003374 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003791 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003451 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003791 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004090 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003084 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010443 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005518 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003838 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006584 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010443 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006584 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003404 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003554 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003607 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012193 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003216 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004762 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006306 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003781 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004483 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004163 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003814 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003766 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010632 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003184 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006076 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003392 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010632 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006076 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003766 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006670 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003442 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003348 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003834 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003072 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007201 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003374 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010443 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003607 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003791 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003451 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004090 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003084 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006584 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010443 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005518 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003838 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006584 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003554 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003404 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003791 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010632 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006076 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003766 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004762 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006306 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003781 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004483 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004163 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003814 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006670 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003392 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003442 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003348 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010632 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003184 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006076 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003766 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012193 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003216 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003834 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003072 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007973 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007805 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005441 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006616 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004650 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003685 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2813 %
Double Excitation Contribution (+/-): 0.0900 % / 0.6287 %
||T1||/||T2|| : 11.7531
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 | | 0.695779 |
| 7 3 | 1 1 | 73 | | -0.695779 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.019439 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.019439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9458 %
Double Excitation Contribution (+/-): 0.1736 % / 0.8806 %
||T1||/||T2|| : 9.6880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.917365 |
| 5 1 | 2 2 | 30 | | -0.341052 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.029701 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.029701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020535
*******************************************************************************
--------------------------
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 0.1830657697 4.9814729950
2 0.3336638757 9.0794559196
3 0.5722971058 15.5729964269
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.930796575648856
@@ 6 2 -108.780198469614518
@@ 6 3 -108.541565239596395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5727 %
Double Excitation Contribution : 5.4273 %
||T1||/||T2|| : 4.1744
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 | | 0.962090 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.060651 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112156 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8751 %
Double Excitation Contribution : 4.1249 %
||T1||/||T2|| : 4.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.926392 |
| 5 2 | 2 1 | 34 | | -0.287772 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.041746 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.050766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.4060 %
Double Excitation Contribution : 42.5940 %
||T1||/||T2|| : 1.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 34 | | 0.300805 |
| 6 1 | 1 1 | 1 | | 0.670900 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.461445 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.168981 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.298009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.151533
Printed all double excitations greater than 0.130528
*******************************************************************************
--------------------------
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 0.1392275655 3.7885747775
2 0.2869815280 7.8091646184
3 0.5839545677 15.8902121032
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.974634779846269
@@ 6 2 -108.826880817392109
@@ 6 3 -108.529907777637618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8117 %
Double Excitation Contribution (+/-): 0.1582 % / 1.0301 %
||T1||/||T2|| : 9.1189
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 | | 0.978324 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026745 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.038039 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.026532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0514 %
Double Excitation Contribution (+/-): 0.1206 % / 0.8279 %
||T1||/||T2|| : 10.2186
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 | | 0.929108 |
| 5 2 | 2 1 | 34 | | -0.313411 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.019968 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.020585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1356 %
Double Excitation Contribution (+/-): 0.3257 % / 12.5386 %
||T1||/||T2|| : 2.6026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.900628 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.096470 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.127919 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.250101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.186693
Printed all double excitations greater than 0.071734
*******************************************************************************
--------------------------
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 0.1830657697 4.9814729950
2 0.3336638757 9.0794559196
3 0.5722971058 15.5729964269
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.930796575648884
@@ 7 2 -108.780198469614518
@@ 7 3 -108.541565239596409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5727 %
Double Excitation Contribution : 5.4273 %
||T1||/||T2|| : 4.1744
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 | | 0.962090 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.060651 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064047 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8751 %
Double Excitation Contribution : 4.1249 %
||T1||/||T2|| : 4.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.926392 |
| 5 3 | 2 1 | 42 | | -0.287772 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.041746 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.050766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.4060 %
Double Excitation Contribution : 42.5940 %
||T1||/||T2|| : 1.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 42 | | 0.300805 |
| 7 1 | 1 1 | 1 | | 0.670900 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.168981 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.461445 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.298009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.151533
Printed all double excitations greater than 0.130528
*******************************************************************************
--------------------------
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 0.1392275655 3.7885747775
2 0.2869815280 7.8091646184
3 0.5839545677 15.8902121032
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.974634779846284
@@ 7 2 -108.826880817392109
@@ 7 3 -108.529907777637632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8117 %
Double Excitation Contribution (+/-): 0.1582 % / 1.0301 %
||T1||/||T2|| : 9.1189
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 | | 0.978324 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.038039 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026745 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.026532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0514 %
Double Excitation Contribution (+/-): 0.1206 % / 0.8279 %
||T1||/||T2|| : 10.2186
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 | | 0.929108 |
| 5 3 | 2 1 | 42 | | -0.313411 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.019968 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.020585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1356 %
Double Excitation Contribution (+/-): 0.3257 % / 12.5386 %
||T1||/||T2|| : 2.6026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.900628 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.127919 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.096470 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.250101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.186693
Printed all double excitations greater than 0.071734
*******************************************************************************
--------------------------
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 0.1587740040 4.3204604248
2 0.1819737333 4.9517571733
3 0.6890217944 18.7492367770
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.955088341370697
@@ 8 2 -108.931888612036758
@@ 8 3 -108.424840550930924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4028 %
Double Excitation Contribution : 3.5972 %
||T1||/||T2|| : 5.1768
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 | | 0.687328 |
| 7 2 | 1 1 | 17 | | -0.687328 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.039564 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.039564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7630 %
Double Excitation Contribution : 5.2370 %
||T1||/||T2|| : 4.2538
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 | | 0.682091 |
| 7 2 | 1 1 | 17 | | 0.682091 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.060557 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.060557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194693
Printed all double excitations greater than 0.045769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8167 %
Double Excitation Contribution : 16.1833 %
||T1||/||T2|| : 2.2758
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 | | 0.637528 |
| 7 2 | 2 1 | 18 | | 0.637510 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.132598 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.109291 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.132601 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.109289 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.150047 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.088107 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.088109 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.150050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.183103
Printed all double excitations greater than 0.080457
*******************************************************************************
--------------------------
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 0.1027028932 2.7946878850
2 0.1424915260 3.8773916602
3 0.6914058689 18.8141107440
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.011159452199649
@@ 8 2 -108.971370819364765
@@ 8 3 -108.422456476436665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2813 %
Double Excitation Contribution (+/-): 0.0900 % / 0.6287 %
||T1||/||T2|| : 11.7531
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 | | 0.695778 |
| 7 2 | 1 1 | 17 | | 0.695778 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004465 |
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003732 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004465 |
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003732 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006886 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006243 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004329 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006886 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006243 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004329 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006355 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004326 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004707 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006355 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004326 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004707 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.009153 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006928 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005397 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005552 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003709 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015541 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008707 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008096 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.009153 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006928 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005397 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005552 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003709 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015541 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008707 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008096 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006784 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003428 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010712 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003875 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003424 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006644 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005616 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003924 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003694 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012570 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.003518 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006152 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004170 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003998 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003565 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004960 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003463 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010642 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006055 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003809 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003747 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006784 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003428 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003424 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005616 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003924 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010712 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006644 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003694 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003875 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010642 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.003518 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006152 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003998 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004170 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003463 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003565 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004960 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006055 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003809 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012570 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003747 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005226 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005275 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003599 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011403 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006532 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005545 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006990 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003902 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005663 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005758 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003459 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003456 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004409 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003476 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003476 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006517 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004176 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005226 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005275 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003599 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005545 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005663 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006517 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003902 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004176 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005758 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003459 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003456 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003476 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003476 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011403 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006532 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006990 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8429 %
Double Excitation Contribution (+/-): 0.1054 % / 1.0516 %
||T1||/||T2|| : 9.2426
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 | | -0.695864 |
| 7 2 | 1 1 | 17 | | 0.695864 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029948 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4316 %
Double Excitation Contribution (+/-): 0.7061 % / 3.8623 %
||T1||/||T2|| : 4.5705
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 | | 0.677772 |
| 7 2 | 2 1 | 18 | | 0.677784 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.050878 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.076989 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.050877 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.049625 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.076990 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.045138 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.045138 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.049624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042748
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 : -109.1138623453500713
Iter. 1: Coupled cluster CC3 energy : -109.1958149442154848
Iter. 2: Coupled cluster CC3 energy : -109.1689081724937438
Iter. 3: Coupled cluster CC3 energy : -109.1714426797769164
Iter. 4: Coupled cluster CC3 energy : -109.1728554109462976
Iter. 5: Coupled cluster CC3 energy : -109.1737028364666457
Iter. 6: Coupled cluster CC3 energy : -109.1742841063342979
Iter. 7: Coupled cluster CC3 energy : -109.1745538547655201
Iter. 8: Coupled cluster CC3 energy : -109.1745880354347804
Iter. 9: Coupled cluster CC3 energy : -109.1745974136176613
Iter. 10: Coupled cluster CC3 energy : -109.1745932430312678
Iter. 11: Coupled cluster CC3 energy : -109.1745966466438347
Iter. 12: Coupled cluster CC3 energy : -109.1745978105469703
Iter. 13: Coupled cluster CC3 energy : -109.1745992646414720
Iter. 14: Coupled cluster CC3 energy : -109.1745997931703442
Iter. 15: Coupled cluster CC3 energy : -109.1745999193398831
Iter. 16: Coupled cluster CC3 energy : -109.1745999456728669
Iter. 17: Coupled cluster CC3 energy : -109.1745999457098861
CC3 energy converged to within 0.10D-07 is -109.174599945710
Final 2-norm of the CC vector function: 2.78199673D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5984170733
Total RSTAR energy: -109.1138623454
Total CC3 energy: -109.1745999457
+--------------------------------------------+
! 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= 0.490979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1855657420 5.0495007014
2 0.3375832309 9.1861069991
3 0.3985600939 10.8453718450
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.989034203724614
@@ 1 2 -108.837016714802473
@@ 1 3 -108.776039851841148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8244 %
Double Excitation Contribution : 99.1756 %
||T1||/||T2|| : 0.0912
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 | | -0.019920 |
| 2 2 | 1 1 | 55 | | -0.053853 |
| 2 2 | 2 1 | 56 | | 0.022217 |
| 3 3 | 1 1 | 70 | | -0.053853 |
| 3 3 | 2 1 | 71 | | 0.022217 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.393839 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.208691 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.393839 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.729369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.018159
Printed all double excitations greater than 0.199174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6549 %
Double Excitation Contribution : 99.3451 %
||T1||/||T2|| : 0.0812
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 | | -0.030427 |
| 2 2 | 1 1 | 55 | | -0.046656 |
| 2 2 | 2 1 | 56 | | 0.018931 |
| 3 3 | 1 1 | 70 | | -0.046656 |
| 3 3 | 2 1 | 71 | | 0.018931 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.288468 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.253750 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.288468 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.538661 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.246635 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.538661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.016186
Printed all double excitations greater than 0.199344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5029 %
Double Excitation Contribution : 99.4971 %
||T1||/||T2|| : 0.0711
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 | | -0.045427 |
| 1 1 | 2 2 | 29 | | -0.020592 |
| 5 5 | 1 1 | 85 | | -0.036781 |
| 5 5 | 2 1 | 86 | | 0.016053 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.594971 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.215321 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.594971 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.215321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8971
Printed all single excitations greater than 0.014183
Printed all double excitations greater than 0.199496
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= 0.398560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189149 5.146994
2 0.341898 9.303511
3 0.403086 10.968518
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= 0.403086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188985 5.142536
2 0.341696 9.298025
3 0.402874 10.962770
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= 0.402874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188993 5.142751
2 0.341705 9.298279
3 0.402884 10.963029
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.771716035838438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8482 %
Double Excitation Contribution : 99.1518 %
||T1||/||T2|| : 0.0925
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 | | -0.019492 |
| 2 2 | 1 1 | 55 | | -0.054765 |
| 2 2 | 2 1 | 56 | | 0.022523 |
| 3 3 | 1 1 | 70 | | -0.054765 |
| 3 3 | 2 1 | 71 | | 0.022523 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.394037 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.208510 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.394037 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.729145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.018420
Printed all double excitations greater than 0.199150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6917 %
Double Excitation Contribution : 99.3083 %
||T1||/||T2|| : 0.0835
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 | | -0.030377 |
| 2 2 | 1 1 | 55 | | -0.048294 |
| 2 2 | 2 1 | 56 | | 0.019447 |
| 3 3 | 1 1 | 70 | | -0.048294 |
| 3 3 | 2 1 | 71 | | 0.019447 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.290170 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.252714 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.290170 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.539520 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.245996 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.539520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.016634
Printed all double excitations greater than 0.199307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5583 %
Double Excitation Contribution : 99.4417 %
||T1||/||T2|| : 0.0749
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 | | -0.048444 |
| 1 1 | 2 2 | 29 | | -0.021567 |
| 5 5 | 1 1 | 85 | | -0.040164 |
| 5 5 | 2 1 | 86 | | 0.016846 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.591670 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.223815 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.591670 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.223815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8972
Printed all single excitations greater than 0.014944
Printed all double excitations greater than 0.199441
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= 0.341705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191225 5.203487
2 0.344367 9.370690
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= 0.344367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191126 5.200809
2 0.344255 9.367668
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= 0.344255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191130 5.200916
2 0.344260 9.367794
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.830339832942570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8639 %
Double Excitation Contribution : 99.1361 %
||T1||/||T2|| : 0.0933
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 | | -0.019237 |
| 2 2 | 1 1 | 55 | | -0.055344 |
| 2 2 | 2 1 | 56 | | 0.022728 |
| 3 3 | 1 1 | 70 | | -0.055344 |
| 3 3 | 2 1 | 71 | | 0.022728 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.394161 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.208391 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.394161 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.728986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.018589
Printed all double excitations greater than 0.199134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7148 %
Double Excitation Contribution : 99.2852 %
||T1||/||T2|| : 0.0848
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 | | -0.030348 |
| 2 2 | 1 1 | 55 | | -0.049284 |
| 2 2 | 2 1 | 56 | | 0.019772 |
| 3 3 | 1 1 | 70 | | -0.049284 |
| 3 3 | 2 1 | 71 | | 0.019772 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.291119 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.252129 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.291119 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.540004 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.245729 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.540004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.016909
Printed all double excitations greater than 0.199284
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196308 5.341817
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196146 5.337398
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196151 5.337538
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.978449013243676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8986 %
Double Excitation Contribution : 99.1014 %
||T1||/||T2|| : 0.0952
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 | | -0.056588 |
| 2 2 | 2 1 | 56 | | 0.023166 |
| 3 3 | 1 1 | 70 | | -0.056588 |
| 3 3 | 2 1 | 71 | | 0.023166 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.394521 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.208128 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.394521 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.728601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.018959
Printed all double excitations greater than 0.199099
--------------------------
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= 0.521645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3546046785 9.6492841499
2 0.3718985745 10.1198749974
3 0.4930298091 13.4160235618
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.819995267186997
@@ 1 2 -108.802701371228395
@@ 1 3 -108.681570136631223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2403 %
Double Excitation Contribution (+/-): 64.2662 % / 31.4934 %
||T1||/||T2|| : 0.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.190794 |
| 5 5 | 2 1 | 86 | | 0.063950 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.238077 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.302791 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.238077 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.302791 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.705479 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.197961 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.197961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.041184
Printed all double excitations greater than 0.195714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5473 %
Double Excitation Contribution (+/-): 6.0592 % / 89.3935 %
||T1||/||T2|| : 0.2183
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 | | -0.052566 |
| 5 5 | 1 1 | 85 | | -0.185189 |
| 5 5 | 2 1 | 86 | | 0.050714 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.206317 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.613647 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.210431 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.613647 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.210431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.042649
Printed all double excitations greater than 0.195400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2763 %
Double Excitation Contribution (+/-): 0.6164 % / 2.1073 %
||T1||/||T2|| : 5.9762
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 | | 0.950660 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.049142 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.049142 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.042571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033007
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= 0.493030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356183 9.692222
2 0.373200 10.155292
3 0.493837 13.437988
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= 0.493837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356141 9.691087
2 0.373164 10.154318
3 0.493819 13.437492
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.680781175054477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3115 %
Double Excitation Contribution (+/-): 64.0796 % / 31.6089 %
||T1||/||T2|| : 0.2123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.192204 |
| 5 5 | 2 1 | 86 | | 0.064368 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.237668 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.302371 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.237668 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.302371 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.704500 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.199789 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.199789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.041528
Printed all double excitations greater than 0.195641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5418 %
Double Excitation Contribution (+/-): 6.1248 % / 89.3333 %
||T1||/||T2|| : 0.2181
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 | | -0.052868 |
| 5 5 | 1 1 | 85 | | -0.185232 |
| 5 5 | 2 1 | 86 | | 0.050777 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.207588 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.613257 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.210611 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.613257 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.210611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.042623
Printed all double excitations greater than 0.195405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2926 %
Double Excitation Contribution (+/-): 0.6113 % / 2.0962 %
||T1||/||T2|| : 5.9946
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 | | 0.950314 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.048851 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.048851 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.042416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032909
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= 0.373164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362324 9.859346
2 0.378305 10.294203
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= 0.378305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362075 9.852573
2 0.378096 10.288518
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= 0.378096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362085 9.852835
2 0.378104 10.288746
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.796495480413697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6124 %
Double Excitation Contribution (+/-): 63.2872 % / 32.1004 %
||T1||/||T2|| : 0.2199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.197825 |
| 5 5 | 2 1 | 86 | | 0.066074 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.235829 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.300527 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.235829 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.300527 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.700402 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.207432 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.207432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.042953
Printed all double excitations greater than 0.195333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5318 %
Double Excitation Contribution (+/-): 6.3866 % / 89.0815 %
||T1||/||T2|| : 0.2179
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 | | -0.054079 |
| 5 5 | 1 1 | 85 | | -0.185584 |
| 5 5 | 2 1 | 86 | | 0.051065 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.212665 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.611710 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.211222 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.611710 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.211222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.042576
Printed all double excitations greater than 0.195416
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362857 9.873852
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362823 9.872904
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.811777372702025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6424 %
Double Excitation Contribution (+/-): 63.2563 % / 32.1013 %
||T1||/||T2|| : 0.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.198310 |
| 5 5 | 2 1 | 86 | | 0.066226 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.235760 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.300456 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.235760 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.300456 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.700241 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.207521 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.207521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.043093
Printed all double excitations greater than 0.195302
*******************************************************************************
--------------------------
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= 0.484169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2676166590 7.2822197284
2 0.3641610229 9.9093255078
3 0.4305246469 11.7151715779
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.906983286734800
@@ 2 2 -108.810438922833058
@@ 2 3 -108.744075298837942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7302 %
Double Excitation Contribution : 92.2698 %
||T1||/||T2|| : 0.2894
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 | | -0.073069 |
| 6 5 | 1 1 | 66 | | 0.259276 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.218475 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.700693 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.569618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.055607
Printed all double excitations greater than 0.192114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4405 %
Double Excitation Contribution : 98.5595 %
||T1||/||T2|| : 0.1209
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 | | -0.032181 |
| 2 1 | 1 2 | 16 | | 0.044148 |
| 6 5 | 1 1 | 66 | | -0.100470 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.423541 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.823218 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.232987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.024004
Printed all double excitations greater than 0.198554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9925 %
Double Excitation Contribution : 84.0075 %
||T1||/||T2|| : 0.4363
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 | | 0.101982 |
| 6 5 | 1 1 | 66 | | 0.376305 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.651159 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.488354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9025
Printed all single excitations greater than 0.079981
Printed all double excitations greater than 0.183311
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= 0.430525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270447 7.359239
2 0.366916 9.984304
3 0.432319 11.763993
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= 0.432319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270355 7.356730
2 0.366827 9.981865
3 0.432262 11.762458
Converged root to diff. 0.000056 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.742337552108793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9422 %
Double Excitation Contribution : 92.0578 %
||T1||/||T2|| : 0.2937
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 | | -0.074280 |
| 6 5 | 1 1 | 66 | | 0.262852 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.217745 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.700278 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.568682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.056364
Printed all double excitations greater than 0.191894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5118 %
Double Excitation Contribution : 98.4882 %
||T1||/||T2|| : 0.1239
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 | | -0.033258 |
| 2 1 | 1 2 | 16 | | 0.044830 |
| 6 5 | 1 1 | 66 | | -0.103221 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.421165 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.823264 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.234741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.024591
Printed all double excitations greater than 0.198482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6233 %
Double Excitation Contribution : 83.3767 %
||T1||/||T2|| : 0.4465
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 | | 0.101941 |
| 6 5 | 1 1 | 66 | | 0.384399 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.648108 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.485212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.081543
Printed all double excitations greater than 0.182622
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= 0.366827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273608 7.445252
2 0.370010 10.068494
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= 0.370010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273457 7.441135
2 0.369861 10.064419
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= 0.369861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273464 7.441341
2 0.369868 10.064610
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.804732318338409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1832 %
Double Excitation Contribution : 91.8168 %
||T1||/||T2|| : 0.2985
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 | | -0.075608 |
| 6 5 | 1 1 | 66 | | 0.266863 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.216949 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.699829 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.567567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.057213
Printed all double excitations greater than 0.191642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5939 %
Double Excitation Contribution : 98.4061 %
||T1||/||T2|| : 0.1273
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 | | -0.034612 |
| 2 1 | 1 2 | 16 | | 0.045505 |
| 6 5 | 1 1 | 66 | | -0.106296 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.418499 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.823292 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.236747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.025250
Printed all double excitations greater than 0.198400
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277899 7.562010
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277706 7.556769
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277715 7.557009
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.896884972823443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5222 %
Double Excitation Contribution : 91.4778 %
||T1||/||T2|| : 0.3052
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 | | -0.077383 |
| 6 5 | 1 1 | 66 | | 0.272417 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215894 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.699227 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.565906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.058386
Printed all double excitations greater than 0.191288
*******************************************************************************
--------------------------
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= 0.408407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373135052 6.4576289678
2 0.2798440310 7.6149434466
3 0.3430185046 9.3340083194
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.937286440523380
@@ 2 2 -108.894755914704547
@@ 2 3 -108.831581441124655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5038 %
Double Excitation Contribution (+/-): 5.6101 % / 91.8861 %
||T1||/||T2|| : 0.1603
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 | | -0.109409 |
| 2 1 | 2 2 | 17 | | 0.047264 |
| 2 1 | 3 2 | 18 | | 0.039232 |
| 6 5 | 1 1 | 66 | | -0.088988 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.224938 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.629010 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.664276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.031647
Printed all double excitations greater than 0.197480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4265 %
Double Excitation Contribution (+/-): 31.7368 % / 50.8368 %
||T1||/||T2|| : 0.4594
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 | | 0.409482 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.550225 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.563702 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.191180 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.350959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.083490
Printed all double excitations greater than 0.181740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6780 %
Double Excitation Contribution (+/-): 1.0089 % / 94.3131 %
||T1||/||T2|| : 0.2215
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 | | 0.075371 |
| 2 1 | 1 2 | 16 | | 0.079232 |
| 6 5 | 1 1 | 66 | | -0.176931 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.420733 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.800000 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.223672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.043257
Printed all double excitations greater than 0.195266
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= 0.343019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240552 6.545756
2 0.283537 7.715444
3 0.346223 9.421215
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= 0.346223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240398 6.541550
2 0.283364 7.710718
3 0.346071 9.417077
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= 0.346071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240405 6.541749
2 0.283371 7.710911
3 0.346078 9.417257
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.828522113942256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4758 %
Double Excitation Contribution (+/-): 5.6206 % / 91.9036 %
||T1||/||T2|| : 0.1593
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 | | -0.111076 |
| 2 1 | 2 2 | 17 | | 0.047405 |
| 2 1 | 3 2 | 18 | | 0.039460 |
| 6 5 | 1 1 | 66 | | -0.084927 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.225196 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.629107 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.664117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.031470
Printed all double excitations greater than 0.197509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1664 %
Double Excitation Contribution (+/-): 31.3905 % / 50.4430 %
||T1||/||T2|| : 0.4712
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 | | 0.418052 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.547180 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.561516 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.192238 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.348538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.085244
Printed all double excitations greater than 0.180924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4326 %
Double Excitation Contribution (+/-): 1.0953 % / 93.4721 %
||T1||/||T2|| : 0.2397
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 | | 0.078293 |
| 2 1 | 1 2 | 16 | | 0.080346 |
| 6 5 | 1 1 | 66 | | -0.195138 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.419063 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.796424 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.220250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.046616
Printed all double excitations greater than 0.194492
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= 0.283371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243335 6.621471
2 0.286692 7.801275
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= 0.286692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243183 6.617359
2 0.286528 7.796816
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= 0.286528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243191 6.617561
2 0.286535 7.797007
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.888065207762438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4544 %
Double Excitation Contribution (+/-): 5.6284 % / 91.9172 %
||T1||/||T2|| : 0.1586
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 | | -0.112542 |
| 2 1 | 2 2 | 17 | | 0.047540 |
| 2 1 | 3 2 | 18 | | 0.039667 |
| 6 5 | 1 1 | 66 | | -0.081331 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.225387 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.629201 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.031333
Printed all double excitations greater than 0.197530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8824 %
Double Excitation Contribution (+/-): 31.0531 % / 50.0645 %
||T1||/||T2|| : 0.4825
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 | | 0.426182 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.544195 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.559397 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.193046 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.346282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.086908
Printed all double excitations greater than 0.180131
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245126 6.670207
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245041 6.667898
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.929559183987394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4437 %
Double Excitation Contribution (+/-): 5.6318 % / 91.9246 %
||T1||/||T2|| : 0.1583
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 | | -0.113515 |
| 2 1 | 2 2 | 17 | | 0.047640 |
| 2 1 | 3 2 | 18 | | 0.039804 |
| 6 5 | 1 1 | 66 | | -0.079049 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.225476 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.629243 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.031264
Printed all double excitations greater than 0.197541
*******************************************************************************
--------------------------
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= 0.484169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2676166590 7.2822197284
2 0.3641610229 9.9093255078
3 0.4305246469 11.7151715779
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.906983286734814
@@ 3 2 -108.810438922833029
@@ 3 3 -108.744075298837927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7302 %
Double Excitation Contribution : 92.2698 %
||T1||/||T2|| : 0.2894
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 | | -0.073069 |
| 7 5 | 1 1 | 66 | | 0.259276 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.700693 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.218475 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.569618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.055607
Printed all double excitations greater than 0.192114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4405 %
Double Excitation Contribution : 98.5595 %
||T1||/||T2|| : 0.1209
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 | | -0.032181 |
| 3 1 | 1 2 | 16 | | 0.044148 |
| 7 5 | 1 1 | 66 | | -0.100470 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.423541 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.232987 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.823218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.024004
Printed all double excitations greater than 0.198554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9925 %
Double Excitation Contribution : 84.0075 %
||T1||/||T2|| : 0.4363
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 | | 0.101982 |
| 7 5 | 1 1 | 66 | | 0.376305 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.651159 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.488354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9025
Printed all single excitations greater than 0.079981
Printed all double excitations greater than 0.183311
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= 0.430525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270447 7.359239
2 0.366916 9.984304
3 0.432319 11.763993
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= 0.432319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270355 7.356730
2 0.366827 9.981865
3 0.432262 11.762458
Converged root to diff. 0.000056 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.742337552108793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9422 %
Double Excitation Contribution : 92.0578 %
||T1||/||T2|| : 0.2937
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 | | -0.074280 |
| 7 5 | 1 1 | 66 | | 0.262852 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.700278 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.217745 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.568682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.056364
Printed all double excitations greater than 0.191894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5118 %
Double Excitation Contribution : 98.4882 %
||T1||/||T2|| : 0.1239
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 | | -0.033258 |
| 3 1 | 1 2 | 16 | | 0.044830 |
| 7 5 | 1 1 | 66 | | -0.103221 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.421165 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.234741 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.823264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.024591
Printed all double excitations greater than 0.198482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6233 %
Double Excitation Contribution : 83.3767 %
||T1||/||T2|| : 0.4465
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 | | 0.101941 |
| 7 5 | 1 1 | 66 | | 0.384399 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.648108 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.485212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.081543
Printed all double excitations greater than 0.182622
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= 0.366827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273608 7.445252
2 0.370010 10.068494
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= 0.370010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273457 7.441135
2 0.369861 10.064419
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= 0.369861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273464 7.441341
2 0.369868 10.064610
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.804732318338381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1832 %
Double Excitation Contribution : 91.8168 %
||T1||/||T2|| : 0.2985
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 | | -0.075608 |
| 7 5 | 1 1 | 66 | | 0.266863 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.699829 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.216949 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.567567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.057213
Printed all double excitations greater than 0.191642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5939 %
Double Excitation Contribution : 98.4061 %
||T1||/||T2|| : 0.1273
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 | | -0.034612 |
| 3 1 | 1 2 | 16 | | 0.045505 |
| 7 5 | 1 1 | 66 | | -0.106296 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.418499 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.236747 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.823292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.025250
Printed all double excitations greater than 0.198400
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277899 7.562010
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277706 7.556769
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277715 7.557009
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.896884972823457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5222 %
Double Excitation Contribution : 91.4778 %
||T1||/||T2|| : 0.3052
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 | | -0.077383 |
| 7 5 | 1 1 | 66 | | 0.272417 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.699227 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215894 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.565906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.058386
Printed all double excitations greater than 0.191288
*******************************************************************************
--------------------------
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= 0.408407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373135052 6.4576289678
2 0.2798440310 7.6149434466
3 0.3430185046 9.3340083194
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.937286440523380
@@ 3 2 -108.894755914704547
@@ 3 3 -108.831581441124641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5038 %
Double Excitation Contribution (+/-): 5.6101 % / 91.8861 %
||T1||/||T2|| : 0.1603
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 | | -0.109409 |
| 3 1 | 2 2 | 17 | | 0.047264 |
| 3 1 | 3 2 | 18 | | 0.039232 |
| 7 5 | 1 1 | 66 | | -0.088988 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.629010 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.224938 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.664276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.031647
Printed all double excitations greater than 0.197480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4265 %
Double Excitation Contribution (+/-): 31.7368 % / 50.8368 %
||T1||/||T2|| : 0.4594
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 | | 0.409482 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.191180 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.563702 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.550225 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.350959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.083490
Printed all double excitations greater than 0.181740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6780 %
Double Excitation Contribution (+/-): 1.0089 % / 94.3131 %
||T1||/||T2|| : 0.2215
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 | | 0.075371 |
| 3 1 | 1 2 | 16 | | 0.079232 |
| 7 5 | 1 1 | 66 | | -0.176931 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.420733 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.223672 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.800000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.043257
Printed all double excitations greater than 0.195266
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= 0.343019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240552 6.545756
2 0.283537 7.715444
3 0.346223 9.421215
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= 0.346223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240398 6.541550
2 0.283364 7.710718
3 0.346071 9.417077
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= 0.346071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240405 6.541749
2 0.283371 7.710911
3 0.346078 9.417257
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.828522113942242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4758 %
Double Excitation Contribution (+/-): 5.6206 % / 91.9036 %
||T1||/||T2|| : 0.1593
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 | | -0.111076 |
| 3 1 | 2 2 | 17 | | 0.047405 |
| 3 1 | 3 2 | 18 | | 0.039460 |
| 7 5 | 1 1 | 66 | | -0.084927 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.629107 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.225196 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.664117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.031470
Printed all double excitations greater than 0.197509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1664 %
Double Excitation Contribution (+/-): 31.3905 % / 50.4430 %
||T1||/||T2|| : 0.4712
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 | | 0.418052 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.192238 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.561516 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.547180 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.348538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.085244
Printed all double excitations greater than 0.180924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4326 %
Double Excitation Contribution (+/-): 1.0953 % / 93.4721 %
||T1||/||T2|| : 0.2397
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 | | 0.078293 |
| 3 1 | 1 2 | 16 | | 0.080346 |
| 7 5 | 1 1 | 66 | | -0.195138 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.419063 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.220250 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.796424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.046616
Printed all double excitations greater than 0.194492
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= 0.283371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243335 6.621471
2 0.286692 7.801275
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= 0.286692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243183 6.617359
2 0.286528 7.796816
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= 0.286528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243191 6.617561
2 0.286535 7.797007
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.888065207762438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4544 %
Double Excitation Contribution (+/-): 5.6284 % / 91.9172 %
||T1||/||T2|| : 0.1586
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 | | -0.112542 |
| 3 1 | 2 2 | 17 | | 0.047540 |
| 3 1 | 3 2 | 18 | | 0.039667 |
| 7 5 | 1 1 | 66 | | -0.081331 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.629201 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.225387 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.031333
Printed all double excitations greater than 0.197530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8824 %
Double Excitation Contribution (+/-): 31.0531 % / 50.0645 %
||T1||/||T2|| : 0.4825
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 | | 0.426182 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.193046 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.559397 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.544195 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.346282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.086908
Printed all double excitations greater than 0.180131
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245126 6.670207
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245041 6.667898
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.929559183987394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4437 %
Double Excitation Contribution (+/-): 5.6318 % / 91.9246 %
||T1||/||T2|| : 0.1583
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 | | -0.113515 |
| 3 1 | 2 2 | 17 | | 0.047640 |
| 3 1 | 3 2 | 18 | | 0.039804 |
| 7 5 | 1 1 | 66 | | -0.079049 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.629243 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.225476 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.031264
Printed all double excitations greater than 0.197541
*******************************************************************************
--------------------------
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= 0.433345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2596993248 7.0667781061
2 0.3147756925 8.5654823082
3 0.3260226801 8.8715284089
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.914900620915091
@@ 4 2 -108.859824253223820
@@ 4 3 -108.848577265627128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011076 |
| 2 3 | 11 1 | 42 | | -0.003529 |
| 3 2 | 5 1 | 21 | | -0.011076 |
| 3 2 | 11 1 | 27 | | 0.003528 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.490554 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.490538 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.490556 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.490540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.003293
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7525 %
Double Excitation Contribution : 99.2475 %
||T1||/||T2|| : 0.0871
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 | | 0.052965 |
| 2 3 | 2 1 | 33 | | -0.022227 |
| 2 3 | 3 1 | 34 | | -0.017471 |
| 3 2 | 1 1 | 17 | | 0.052965 |
| 3 2 | 2 1 | 18 | | -0.022226 |
| 3 2 | 3 1 | 19 | | -0.017471 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.282193 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.647840 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.647842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.017349
Printed all double excitations greater than 0.199246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4372 %
Double Excitation Contribution : 98.5628 %
||T1||/||T2|| : 0.1208
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 | | -0.076032 |
| 2 3 | 2 1 | 33 | | 0.028656 |
| 3 2 | 1 1 | 17 | | -0.076031 |
| 3 2 | 2 1 | 18 | | 0.028656 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.668950 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.668949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.023977
Printed all double excitations greater than 0.198558
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= 0.326023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263312 7.165081
2 0.319548 8.695344
3 0.329824 8.974972
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= 0.329824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263188 7.161719
2 0.319388 8.690990
3 0.329695 8.971449
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= 0.329695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263193 7.161834
2 0.319393 8.691138
3 0.329699 8.971569
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 -108.844900853854199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011097 |
| 2 3 | 11 1 | 42 | | -0.003531 |
| 3 2 | 5 1 | 21 | | -0.011097 |
| 3 2 | 11 1 | 27 | | 0.003531 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.490519 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.490516 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.490520 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.490516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.003299
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8711 %
Double Excitation Contribution : 99.1289 %
||T1||/||T2|| : 0.0937
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 | | 0.057488 |
| 2 3 | 2 1 | 33 | | -0.023481 |
| 3 2 | 1 1 | 17 | | 0.057488 |
| 3 2 | 2 1 | 18 | | -0.023481 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.275760 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.648232 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.648232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.018667
Printed all double excitations greater than 0.199127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4677 %
Double Excitation Contribution : 98.5323 %
||T1||/||T2|| : 0.1220
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 | | -0.077077 |
| 2 3 | 2 1 | 33 | | 0.028610 |
| 3 2 | 1 1 | 17 | | -0.077077 |
| 3 2 | 2 1 | 18 | | 0.028610 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.668393 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.668393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.024230
Printed all double excitations greater than 0.198527
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= 0.319393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263525 7.170890
2 0.319825 8.702878
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= 0.319825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263511 7.170511
2 0.319807 8.702389
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.854793023586481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011095 |
| 2 3 | 11 1 | 42 | | -0.003530 |
| 3 2 | 5 1 | 21 | | -0.011095 |
| 3 2 | 11 1 | 27 | | 0.003530 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.490516 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.490514 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.490516 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.490514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.003298
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8799 %
Double Excitation Contribution : 99.1201 %
||T1||/||T2|| : 0.0942
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 | | 0.057814 |
| 2 3 | 2 1 | 33 | | -0.023556 |
| 3 2 | 1 1 | 17 | | 0.057814 |
| 3 2 | 2 1 | 18 | | -0.023556 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.275133 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.648316 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.648317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.018760
Printed all double excitations greater than 0.199118
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265285 7.218765
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265230 7.217268
Converged root to diff. 0.000055 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.909370215273782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0273 %
Double Excitation Contribution : 99.9727 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011107 |
| 2 3 | 11 1 | 42 | | -0.003532 |
| 3 2 | 5 1 | 21 | | -0.011107 |
| 3 2 | 11 1 | 27 | | 0.003532 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.490501 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.490499 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.490501 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.490499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.003302
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
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= 0.415213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1919698926 5.2237665030
2 0.2437467714 6.6326870469
3 0.3429922060 9.3332926989
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.982630053157393
@@ 4 2 -108.930853174294754
@@ 4 3 -108.831607739693112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2619 %
Double Excitation Contribution (+/-): 0.0649 % / 99.6732 %
||T1||/||T2|| : 0.0512
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 | | -0.031492 |
| 2 3 | 5 1 | 36 | | 0.010858 |
| 3 2 | 1 1 | 17 | | -0.031492 |
| 3 2 | 5 1 | 21 | | 0.010858 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.482153 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487994 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487994 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.482153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.010235
Printed all double excitations greater than 0.199738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7857 %
Double Excitation Contribution (+/-): 0.2050 % / 99.0094 %
||T1||/||T2|| : 0.0890
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 | | -0.058234 |
| 3 2 | 1 1 | 17 | | 0.058234 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.462336 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.500789 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.500789 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.462336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.017727
Printed all double excitations greater than 0.199213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7051 %
Double Excitation Contribution (+/-): 9.5348 % / 86.7601 %
||T1||/||T2|| : 0.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.119251 |
| 2 3 | 2 1 | 33 | | -0.051390 |
| 3 2 | 1 1 | 17 | | -0.119251 |
| 3 2 | 2 1 | 18 | | 0.051390 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.423791 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.421190 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.340918 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.340918 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.421190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.038497
Printed all double excitations greater than 0.196260
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= 0.342992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194590 5.295065
2 0.246775 6.715079
3 0.346095 9.417731
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= 0.346095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194480 5.292068
2 0.246650 6.711684
3 0.345967 9.414251
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= 0.345967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194484 5.292192
2 0.246655 6.711825
3 0.345972 9.414383
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.828627723799073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2609 %
Double Excitation Contribution (+/-): 0.0648 % / 99.6742 %
||T1||/||T2|| : 0.0511
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 | | -0.031408 |
| 2 3 | 5 1 | 36 | | 0.010866 |
| 3 2 | 1 1 | 17 | | -0.031408 |
| 3 2 | 5 1 | 21 | | 0.010866 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.482271 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487850 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487850 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.482271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.010216
Printed all double excitations greater than 0.199739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7874 %
Double Excitation Contribution (+/-): 0.2003 % / 99.0123 %
||T1||/||T2|| : 0.0891
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 | | -0.058267 |
| 3 2 | 1 1 | 17 | | 0.058267 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.463745 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.499795 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.499795 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.463745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.017747
Printed all double excitations greater than 0.199211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9712 %
Double Excitation Contribution (+/-): 9.5629 % / 86.4659 %
||T1||/||T2|| : 0.2034
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 | | 0.124045 |
| 2 3 | 2 1 | 33 | | -0.052400 |
| 3 2 | 1 1 | 17 | | -0.124045 |
| 3 2 | 2 1 | 18 | | 0.052400 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.415258 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.420348 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.344906 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.344906 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.420348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8944
Printed all single excitations greater than 0.039856
Printed all double excitations greater than 0.195989
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= 0.246655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197863 5.384138
2 0.250527 6.817195
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= 0.250527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197736 5.380663
2 0.250382 6.813239
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= 0.250382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197741 5.380794
2 0.250387 6.813386
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.924212595284246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2603 %
Double Excitation Contribution (+/-): 0.0646 % / 99.6751 %
||T1||/||T2|| : 0.0511
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 | | -0.031341 |
| 2 3 | 5 1 | 36 | | 0.010888 |
| 3 2 | 1 1 | 17 | | -0.031341 |
| 3 2 | 5 1 | 21 | | 0.010888 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.482526 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487567 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487567 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.482526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.010204
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7902 %
Double Excitation Contribution (+/-): 0.1946 % / 99.0153 %
||T1||/||T2|| : 0.0892
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 | | -0.058332 |
| 3 2 | 1 1 | 17 | | 0.058332 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.465546 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.498482 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.498482 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.465546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.017779
Printed all double excitations greater than 0.199208
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199438 5.426976
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199384 5.425507
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.975216213921641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2601 %
Double Excitation Contribution (+/-): 0.0646 % / 99.6753 %
||T1||/||T2|| : 0.0511
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 | | -0.031313 |
| 2 3 | 5 1 | 36 | | 0.010897 |
| 3 2 | 1 1 | 17 | | -0.031313 |
| 3 2 | 5 1 | 21 | | 0.010897 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.482578 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487499 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487499 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.482578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.010199
Printed all double excitations greater than 0.199740
*******************************************************************************
--------------------------
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= 0.534632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1300879959 3.5398744375
2 0.1415030617 3.8504941781
3 0.4178735567 11.3709179021
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.044511949812673
@@ 5 2 -109.033096884037022
@@ 5 3 -108.756726389025374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2508 %
Double Excitation Contribution : 3.7492 %
||T1||/||T2|| : 5.0668
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 | | -0.691211 |
| 7 3 | 1 1 | 73 | | 0.691211 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.039043 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.071325 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.039043 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.071325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196215
Printed all double excitations greater than 0.038726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6279 %
Double Excitation Contribution : 3.3721 %
||T1||/||T2|| : 5.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.287119 |
| 6 2 | 1 1 | 57 | | -0.649215 |
| 7 3 | 1 1 | 73 | | -0.649215 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060880 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196599
Printed all double excitations greater than 0.036727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4625 %
Double Excitation Contribution : 7.5375 %
||T1||/||T2|| : 3.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.895384 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.088947 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.069494 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.067426 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.067426 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.069268 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.069268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9128
Printed all single excitations greater than 0.192315
Printed all double excitations greater than 0.054909
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= 0.417874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139157 3.786651
2 0.169608 4.615270
3 0.428461 11.659025
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= 0.428461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138415 3.766474
2 0.167436 4.556163
3 0.427564 11.634606
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= 0.427564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138476 3.768127
2 0.167623 4.561258
3 0.427640 11.636679
Converged root to diff. -0.000076 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.746959853328192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1557 %
Double Excitation Contribution : 3.8443 %
||T1||/||T2|| : 5.0012
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 | | -0.690662 |
| 7 3 | 1 1 | 73 | | 0.690662 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.070982 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.070982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5419 %
Double Excitation Contribution : 3.4581 %
||T1||/||T2|| : 5.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.335166 |
| 6 2 | 1 1 | 57 | | -0.635502 |
| 7 3 | 1 1 | 73 | | -0.635502 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060870 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196511
Printed all double excitations greater than 0.037192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4823 %
Double Excitation Contribution : 7.5177 %
||T1||/||T2|| : 3.5074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.882357 |
| 6 2 | 1 1 | 57 | | 0.194145 |
| 7 3 | 1 1 | 73 | | 0.194145 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.088689 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.069360 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.068345 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.068345 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.070396 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.070396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.192335
Printed all double excitations greater than 0.054837
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= 0.167623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153315 4.171901
2 0.206991 5.632521
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= 0.206991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151437 4.120824
2 0.202475 5.509612
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= 0.202475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151659 4.126845
2 0.203012 5.524245
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= 0.203012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151634 4.126161
2 0.202957 5.522727
Converged root to diff. 0.000056 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.971643440995564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9924 %
Double Excitation Contribution : 4.0076 %
||T1||/||T2|| : 4.8941
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 | | -0.689718 |
| 7 3 | 1 1 | 73 | | 0.689718 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.070258 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.070258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195951
Printed all double excitations greater than 0.040038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3216 %
Double Excitation Contribution : 3.6784 %
||T1||/||T2|| : 5.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.410954 |
| 5 1 | 2 2 | 30 | | -0.201044 |
| 6 2 | 1 1 | 57 | | -0.609205 |
| 7 3 | 1 1 | 73 | | -0.609205 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059960 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038359
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154047 4.191842
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153939 4.188896
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153944 4.189024
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.020656134593708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9632 %
Double Excitation Contribution : 4.0368 %
||T1||/||T2|| : 4.8756
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 | | -0.689545 |
| 7 3 | 1 1 | 73 | | 0.689545 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.070107 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.070107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040184
*******************************************************************************
--------------------------
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= 0.284415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0386825261 1.0526050804
2 0.0888925732 2.4188899615
3 0.2748992467 7.4803890218
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.135917419592886
@@ 5 2 -109.085707372556982
@@ 5 3 -108.899700698980340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3376 %
Double Excitation Contribution (+/-): 0.1548 % / 0.5076 %
||T1||/||T2|| : 12.2463
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 | | 0.693375 |
| 7 3 | 1 1 | 73 | | 0.693375 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004310 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003329 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004310 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003329 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006117 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006321 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003776 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005665 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004371 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004213 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006117 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006321 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003776 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005665 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004371 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004213 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010868 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004316 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009106 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.003284 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004040 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004744 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004016 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003626 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005008 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003468 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003468 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009106 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005363 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.003284 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003280 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004040 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006902 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005116 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004244 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004046 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010868 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004316 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004744 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004016 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003626 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005008 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007623 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003492 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004144 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003608 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004144 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004229 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011501 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005924 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004003 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006852 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011501 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006852 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003633 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004094 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003459 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004119 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003579 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014792 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003778 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004315 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006364 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003583 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004504 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004278 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003876 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003875 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011621 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006349 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003633 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011621 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006349 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003875 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006998 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003532 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003546 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004087 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007623 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003492 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011501 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004119 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003579 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004144 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003608 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004229 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006852 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011501 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005924 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004003 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006852 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004094 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003459 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003633 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004144 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011621 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006349 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003875 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004315 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006364 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003583 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004504 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004278 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003876 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006998 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003633 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003532 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003546 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011621 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006349 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003875 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014792 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003778 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004087 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005363 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003280 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006902 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005116 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004244 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3369 %
Double Excitation Contribution (+/-): 0.1059 % / 0.5573 %
||T1||/||T2|| : 12.2391
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 | | 0.698779 |
| 7 3 | 1 1 | 73 | | -0.698779 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003826 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003826 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005585 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005693 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003516 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005781 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003970 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004269 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005585 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005693 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003516 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005781 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003970 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004269 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009374 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003748 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007913 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.008692 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005797 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004959 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003343 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009747 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006564 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003659 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003739 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004515 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.005250 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004978 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003589 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003589 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005606 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007913 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003747 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.008692 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003405 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.005797 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009747 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006564 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003739 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.005250 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004978 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009374 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003748 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004959 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003343 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003659 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004515 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006903 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003451 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003339 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003459 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003338 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011419 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005845 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003983 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006802 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003787 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003552 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004092 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003287 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005474 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014204 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003566 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005598 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003780 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003855 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004114 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003612 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003475 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011387 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006242 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003931 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006903 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003451 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004092 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003287 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003339 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003459 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003338 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011419 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005845 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003983 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006802 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003552 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003787 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005598 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003780 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003475 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004114 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003612 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011387 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006242 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | -0.003855 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005474 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014204 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003566 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003931 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005661 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005707 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003733 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008295 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005706 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005385 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006250 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003636 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005661 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005707 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003733 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005606 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008295 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003747 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003405 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005706 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005385 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006250 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8321 %
Double Excitation Contribution (+/-): 0.1793 % / 0.9886 %
||T1||/||T2|| : 9.1991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.926127 |
| 5 1 | 2 2 | 30 | | -0.318380 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.030379 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.030379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021614
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= 0.274899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038772 1.055031
2 0.089241 2.428365
3 0.275073 7.485108
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= 0.275073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038770 1.054993
2 0.089235 2.428196
3 0.275070 7.485028
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.899530203141424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3378 %
Double Excitation Contribution (+/-): 0.1547 % / 0.5074 %
||T1||/||T2|| : 12.2482
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 | | 0.693355 |
| 7 3 | 1 1 | 73 | | 0.693355 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004312 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003331 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004312 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003331 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006123 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006326 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003779 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005667 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004374 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004214 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006123 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006326 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003779 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005667 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004374 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004214 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010860 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004312 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009095 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.003283 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004035 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004734 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004013 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003624 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005007 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003466 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003466 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009095 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005365 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.003283 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003281 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004035 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006896 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005112 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004241 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004044 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010860 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004312 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004734 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004013 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003624 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005007 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007624 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003492 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004144 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003608 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004144 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004230 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011499 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005924 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004004 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006852 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011499 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006852 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003632 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004094 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003457 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004118 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003577 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014791 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003778 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004317 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006364 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003582 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004505 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004278 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003875 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003875 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011619 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006349 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003633 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011619 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006349 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003875 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006995 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003531 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003546 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004087 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007624 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003492 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011499 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004118 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003577 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004144 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003608 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004230 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006852 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011499 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005924 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004004 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006852 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004094 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003457 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003632 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004144 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011619 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006349 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003875 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004317 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006364 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003582 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004505 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004278 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003875 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006995 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003633 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003531 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003546 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011619 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006349 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003875 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014791 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003778 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004087 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005365 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003281 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006896 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005112 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004241 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3365 %
Double Excitation Contribution (+/-): 0.1058 % / 0.5577 %
||T1||/||T2|| : 12.2358
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 | | 0.698767 |
| 7 3 | 1 1 | 73 | | -0.698767 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003829 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003829 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005596 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005702 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003522 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005786 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003974 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004273 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005596 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005702 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003522 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005786 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003974 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004273 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009367 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003743 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007970 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.008734 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005830 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004944 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003336 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009746 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006564 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003658 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003739 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004515 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.005248 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004976 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003588 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003588 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005596 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007970 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003745 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.008734 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003398 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.005830 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009746 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006564 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003739 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.005248 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004976 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009367 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003743 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004944 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003336 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003658 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004515 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006904 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003451 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003339 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003459 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003339 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011418 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005846 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003984 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006803 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003787 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003551 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004092 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003286 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005454 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014197 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003565 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005605 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003783 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003856 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004115 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003603 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003476 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011387 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006243 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003546 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003932 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006904 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003451 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004092 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003286 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003339 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003459 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003339 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011418 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005846 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003984 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006803 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003551 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003787 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003546 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005605 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003783 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003476 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004115 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003603 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011387 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006243 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | -0.003856 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005454 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014197 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003565 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003932 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005661 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005708 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003733 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008291 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005707 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005385 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006251 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003636 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005661 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005708 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003733 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005596 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008291 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003745 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003398 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005707 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005385 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006251 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8324 %
Double Excitation Contribution (+/-): 0.1792 % / 0.9884 %
||T1||/||T2|| : 9.2004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.926094 |
| 5 1 | 2 2 | 30 | | -0.318442 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.030381 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.030381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021611
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= 0.089235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040325 1.097296
2 0.095205 2.590654
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= 0.095205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040286 1.096225
2 0.095042 2.586237
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= 0.095042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040287 1.096254
2 0.095047 2.586358
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.079553039189292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3428 %
Double Excitation Contribution (+/-): 0.1536 % / 0.5036 %
||T1||/||T2|| : 12.2945
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 | | 0.692977 |
| 7 3 | 1 1 | 73 | | 0.692977 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004359 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003361 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004359 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003361 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006204 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006373 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003819 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005697 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004403 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004230 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006204 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006373 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003819 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005697 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004403 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004230 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010763 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004259 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008984 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.003250 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003979 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004458 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003899 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003606 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005014 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003435 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003435 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008984 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005404 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.003250 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003314 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003979 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006792 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005053 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004195 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004013 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010763 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004259 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004458 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003899 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003606 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005014 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007624 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003492 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004143 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003610 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004143 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004246 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011451 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005905 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003996 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006842 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011451 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006842 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003620 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004068 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003417 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004084 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003528 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014627 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003746 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004314 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006354 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003583 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004490 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004264 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003869 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003872 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011577 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006339 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003622 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011577 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006339 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003872 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006966 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003527 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003541 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004085 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007624 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003492 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011451 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004084 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003528 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004143 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003610 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004246 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006842 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011451 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005905 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003996 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006842 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004068 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003417 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003620 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004143 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011577 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006339 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003872 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004314 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006354 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003583 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004490 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004264 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003869 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006966 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003622 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003527 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003541 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011577 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006339 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003872 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014627 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003746 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004085 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005404 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003314 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006792 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005053 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004195 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.003243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3324 %
Double Excitation Contribution (+/-): 0.1037 % / 0.5639 %
||T1||/||T2|| : 12.1975
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 | | 0.698524 |
| 7 3 | 1 1 | 73 | | -0.698524 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003882 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003882 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005751 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005792 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003615 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005854 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004021 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004320 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005751 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005792 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003615 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005854 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004021 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004320 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009247 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003679 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008963 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009374 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006345 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004577 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009765 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006552 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003638 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003756 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004518 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.005230 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004952 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003560 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003560 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005292 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008963 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003636 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009374 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003279 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006345 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009765 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006552 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003756 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.005230 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004952 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009247 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003679 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004577 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003638 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004518 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006913 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003456 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003330 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003473 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003341 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011387 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005845 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003988 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006802 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003790 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003507 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004101 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003273 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005025 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014165 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003563 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005667 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003801 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003857 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004146 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003373 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003475 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011352 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006238 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003548 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003936 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006913 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003456 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004101 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003273 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003330 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003473 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003341 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011387 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005845 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003988 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006802 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003507 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003790 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003548 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005667 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003801 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003475 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004146 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003373 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011352 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006238 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | -0.003857 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005025 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014165 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003563 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003936 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005654 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005701 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003733 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008240 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005699 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005373 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006241 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003633 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005654 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005701 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003733 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005292 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008240 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003636 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003279 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005699 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005373 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006241 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003268
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.040287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040677 1.106879
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.040677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040675 1.106812
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.133925339375153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3438 %
Double Excitation Contribution (+/-): 0.1534 % / 0.5028 %
||T1||/||T2|| : 12.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.692887 |
| 7 3 | 1 1 | 73 | | 0.692887 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004371 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003368 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004371 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003368 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006225 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006385 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003829 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005706 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004410 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004235 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006225 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006385 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003829 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005706 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004410 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004235 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010742 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004248 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008960 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.003241 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003967 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004401 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003876 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003599 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005016 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003427 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003427 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008960 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005410 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.003241 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003322 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003967 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006768 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005040 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004185 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004007 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010742 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004248 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004401 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003876 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003599 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005016 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007625 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003492 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004143 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003611 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004143 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004249 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011440 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005900 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003994 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006839 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011440 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006839 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003617 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004063 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003407 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004077 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003516 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014591 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003739 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004314 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006350 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003585 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004487 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004259 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003869 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003871 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011567 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003242 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006337 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003620 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011567 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006337 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003871 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006960 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003526 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003540 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004085 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007625 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003492 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011440 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004077 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003516 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004143 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003611 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004249 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006839 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011440 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005900 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003994 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006839 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004063 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003407 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003617 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004143 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011567 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006337 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003871 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004314 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006350 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003585 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004487 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004259 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003869 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006960 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003620 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003526 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003540 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011567 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003242 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006337 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003871 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014591 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003739 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004085 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005410 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003322 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006768 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005040 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004185 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.003240
*******************************************************************************
--------------------------
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= 0.572297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1518935218 4.1332329804
2 0.2960327780 8.0554616617
3 0.5053523371 13.7513366062
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.022706423921790
@@ 6 2 -108.878567167680842
@@ 6 3 -108.669247608610362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0856 %
Double Excitation Contribution : 4.9144 %
||T1||/||T2|| : 4.3987
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 | | 0.969061 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066088 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098908 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.054347 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.047573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195024
Printed all double excitations greater than 0.044337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8684 %
Double Excitation Contribution : 4.1316 %
||T1||/||T2|| : 4.8170
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 | | 0.941213 |
| 5 2 | 2 1 | 34 | | -0.243468 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.050718 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.067336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4148 %
Double Excitation Contribution : 64.5852 %
||T1||/||T2|| : 0.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.565497 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.596165 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.242603 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.383538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.119021
Printed all double excitations greater than 0.160730
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= 0.505352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155497 4.231276
2 0.299755 8.156756
3 0.509270 13.857947
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= 0.509270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155302 4.225969
2 0.299553 8.151243
3 0.509052 13.852009
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= 0.509052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155312 4.226252
2 0.299564 8.151540
3 0.509066 13.852390
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.665533977834528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9985 %
Double Excitation Contribution : 5.0015 %
||T1||/||T2|| : 4.3582
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 | | 0.968477 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066238 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.101140 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.055898 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.048138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194934
Printed all double excitations greater than 0.044728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8677 %
Double Excitation Contribution : 4.1323 %
||T1||/||T2|| : 4.8166
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 | | 0.940599 |
| 5 2 | 2 1 | 34 | | -0.245387 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.050428 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.066892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2484 %
Double Excitation Contribution : 63.7516 %
||T1||/||T2|| : 0.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.571625 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.591498 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.238290 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.383096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.120413
Printed all double excitations greater than 0.159689
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= 0.299564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163985 4.462248
2 0.308837 8.403875
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= 0.308837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163664 4.453533
2 0.308487 8.394364
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= 0.308487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163676 4.453848
2 0.308500 8.394707
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.866100114900675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8034 %
Double Excitation Contribution : 5.1966 %
||T1||/||T2|| : 4.2712
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 | | 0.967115 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066436 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.106065 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.059185 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8664 %
Double Excitation Contribution : 4.1336 %
||T1||/||T2|| : 4.8158
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 | | 0.939055 |
| 5 2 | 2 1 | 34 | | -0.250124 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.049641 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.065655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040663
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168184 4.576511
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168058 4.573090
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168061 4.573182
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.006538612050079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7167 %
Double Excitation Contribution : 5.2833 %
||T1||/||T2|| : 4.2341
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 | | 0.966461 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066421 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.108258 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.060599 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045971
*******************************************************************************
--------------------------
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= 0.583955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1143406858 3.1113683320
2 0.2584324396 7.0323044072
3 0.5100034473 13.8778997539
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.060259259913096
@@ 6 2 -108.916167506077471
@@ 6 3 -108.664596498373470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8294 %
Double Excitation Contribution (+/-): 0.2055 % / 0.9651 %
||T1||/||T2|| : 9.1884
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 | | 0.983776 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024799 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.035633 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.022834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0098 %
Double Excitation Contribution (+/-): 0.1327 % / 0.8575 %
||T1||/||T2|| : 9.9993
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 | | 0.944835 |
| 5 2 | 2 1 | 34 | | -0.272854 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025080 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.024444 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.023159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2229 %
Double Excitation Contribution (+/-): 9.8419 % / 69.9352 %
||T1||/||T2|| : 0.5035
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 | | 0.144363 |
| 5 2 | 2 1 | 34 | | 0.101483 |
| 6 1 | 1 1 | 1 | | 0.394009 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.575750 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.279230 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.536535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.089940
Printed all double excitations greater than 0.178636
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= 0.510003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117882 3.207746
2 0.261942 7.127805
3 0.515089 14.016286
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= 0.515089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117659 3.201674
2 0.261717 7.121688
3 0.514759 14.007318
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= 0.514759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117674 3.202060
2 0.261731 7.122068
3 0.514781 14.007900
Converged root to diff. -0.000021 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.659819091469970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8197 %
Double Excitation Contribution (+/-): 0.2032 % / 0.9771 %
||T1||/||T2|| : 9.1503
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 | | 0.983523 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024526 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.036311 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0124 %
Double Excitation Contribution (+/-): 0.1317 % / 0.8559 %
||T1||/||T2|| : 10.0128
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 | | 0.944143 |
| 5 2 | 2 1 | 34 | | -0.275015 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.024897 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.024337 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.022994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9008 %
Double Excitation Contribution (+/-): 9.2158 % / 67.8834 %
||T1||/||T2|| : 0.5450
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 | | 0.145797 |
| 5 2 | 2 1 | 34 | | 0.106597 |
| 6 1 | 1 1 | 1 | | 0.425061 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.559268 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.270239 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.536947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.095710
Printed all double excitations greater than 0.175612
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= 0.261731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126606 3.445137
2 0.270918 7.372043
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= 0.270918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126345 3.438017
2 0.270646 7.364643
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= 0.270646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126352 3.438221
2 0.270653 7.364854
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.903946542327560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7992 %
Double Excitation Contribution (+/-): 0.1964 % / 1.0044 %
||T1||/||T2|| : 9.0708
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 | | 0.982846 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023757 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.037810 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0205 %
Double Excitation Contribution (+/-): 0.1290 % / 0.8506 %
||T1||/||T2|| : 10.0543
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 | | 0.942226 |
| 5 2 | 2 1 | 34 | | -0.280758 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.024343 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.023982 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.022494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019794
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130061 3.539145
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129978 3.536888
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.044621681335641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7938 %
Double Excitation Contribution (+/-): 0.1933 % / 1.0130 %
||T1||/||T2|| : 9.0500
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 | | 0.982557 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023418 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.038279 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021966
*******************************************************************************
--------------------------
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= 0.572297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1518935218 4.1332329804
2 0.2960327780 8.0554616617
3 0.5053523371 13.7513366062
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.022706423921804
@@ 7 2 -108.878567167680842
@@ 7 3 -108.669247608610377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0856 %
Double Excitation Contribution : 4.9144 %
||T1||/||T2|| : 4.3987
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 | | 0.969061 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066088 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.054347 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098908 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.047573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195024
Printed all double excitations greater than 0.044337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8684 %
Double Excitation Contribution : 4.1316 %
||T1||/||T2|| : 4.8170
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 | | 0.941213 |
| 5 3 | 2 1 | 42 | | -0.243468 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.050718 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.067336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4148 %
Double Excitation Contribution : 64.5852 %
||T1||/||T2|| : 0.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.565497 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.242603 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.596165 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.383538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.119021
Printed all double excitations greater than 0.160730
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= 0.505352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155497 4.231276
2 0.299755 8.156756
3 0.509270 13.857947
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= 0.509270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155302 4.225969
2 0.299553 8.151243
3 0.509052 13.852009
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= 0.509052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155312 4.226252
2 0.299564 8.151540
3 0.509066 13.852390
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.665533977834528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9985 %
Double Excitation Contribution : 5.0015 %
||T1||/||T2|| : 4.3582
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 | | 0.968477 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066238 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.055898 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.101140 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194934
Printed all double excitations greater than 0.044728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8677 %
Double Excitation Contribution : 4.1323 %
||T1||/||T2|| : 4.8166
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 | | 0.940599 |
| 5 3 | 2 1 | 42 | | -0.245387 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.050428 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.066892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2484 %
Double Excitation Contribution : 63.7516 %
||T1||/||T2|| : 0.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.571625 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.238290 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.591498 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.383096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.120413
Printed all double excitations greater than 0.159689
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= 0.299564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163985 4.462248
2 0.308837 8.403875
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= 0.308837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163664 4.453533
2 0.308487 8.394364
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= 0.308487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163676 4.453848
2 0.308500 8.394707
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.866100114900675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8034 %
Double Excitation Contribution : 5.1966 %
||T1||/||T2|| : 4.2712
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 | | 0.967115 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066436 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.059185 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.106065 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8664 %
Double Excitation Contribution : 4.1336 %
||T1||/||T2|| : 4.8158
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 | | 0.939055 |
| 5 3 | 2 1 | 42 | | -0.250124 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.049641 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.065655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040663
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168184 4.576511
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168058 4.573090
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168061 4.573182
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.006538612050093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7167 %
Double Excitation Contribution : 5.2833 %
||T1||/||T2|| : 4.2341
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 | | 0.966461 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066421 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.060599 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.108258 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045971
*******************************************************************************
--------------------------
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= 0.583955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1143406858 3.1113683320
2 0.2584324396 7.0323044072
3 0.5100034473 13.8778997539
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.060259259913110
@@ 7 2 -108.916167506077471
@@ 7 3 -108.664596498373470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8294 %
Double Excitation Contribution (+/-): 0.2055 % / 0.9651 %
||T1||/||T2|| : 9.1884
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 | | 0.983776 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024799 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.035633 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.022834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0098 %
Double Excitation Contribution (+/-): 0.1327 % / 0.8575 %
||T1||/||T2|| : 9.9993
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 | | 0.944835 |
| 5 3 | 2 1 | 42 | | -0.272854 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025080 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.024444 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.023159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2229 %
Double Excitation Contribution (+/-): 9.8419 % / 69.9352 %
||T1||/||T2|| : 0.5035
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 | | 0.144363 |
| 5 3 | 2 1 | 42 | | 0.101483 |
| 7 1 | 1 1 | 1 | | 0.394009 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.279230 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.575750 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.536535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.089940
Printed all double excitations greater than 0.178636
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= 0.510003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117882 3.207746
2 0.261942 7.127805
3 0.515089 14.016286
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= 0.515089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117659 3.201674
2 0.261717 7.121688
3 0.514759 14.007318
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= 0.514759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117674 3.202060
2 0.261731 7.122068
3 0.514781 14.007900
Converged root to diff. -0.000021 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.659819091469970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8197 %
Double Excitation Contribution (+/-): 0.2032 % / 0.9771 %
||T1||/||T2|| : 9.1503
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 | | 0.983523 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024526 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.036311 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0124 %
Double Excitation Contribution (+/-): 0.1317 % / 0.8559 %
||T1||/||T2|| : 10.0128
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 | | 0.944143 |
| 5 3 | 2 1 | 42 | | -0.275015 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.024897 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.024337 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.022994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9008 %
Double Excitation Contribution (+/-): 9.2158 % / 67.8834 %
||T1||/||T2|| : 0.5450
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 | | 0.145797 |
| 5 3 | 2 1 | 42 | | 0.106597 |
| 7 1 | 1 1 | 1 | | 0.425061 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.270239 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.559268 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.536947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.095710
Printed all double excitations greater than 0.175612
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= 0.261731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126606 3.445137
2 0.270918 7.372043
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= 0.270918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126345 3.438017
2 0.270646 7.364643
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= 0.270646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126352 3.438221
2 0.270653 7.364854
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.903946542327560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7992 %
Double Excitation Contribution (+/-): 0.1964 % / 1.0044 %
||T1||/||T2|| : 9.0708
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 | | 0.982846 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023757 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.037810 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0205 %
Double Excitation Contribution (+/-): 0.1290 % / 0.8506 %
||T1||/||T2|| : 10.0543
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 | | 0.942226 |
| 5 3 | 2 1 | 42 | | -0.280758 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.024343 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.023982 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.022494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019794
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130061 3.539145
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129978 3.536888
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.044621681335656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7938 %
Double Excitation Contribution (+/-): 0.1933 % / 1.0130 %
||T1||/||T2|| : 9.0500
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 | | 0.982557 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023418 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.038279 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021966
*******************************************************************************
--------------------------
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= 0.689022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0903285305 2.4579643472
2 0.1139727534 3.1013563809
3 0.6398001334 17.4098472472
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.084271415258002
@@ 8 2 -109.060627192357416
@@ 8 3 -108.534799812320500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7266 %
Double Excitation Contribution : 2.2734 %
||T1||/||T2|| : 6.5565
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 | | 0.696062 |
| 7 2 | 1 1 | 17 | | -0.696062 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006416 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006416 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.008370 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.008370 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008594 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.006276 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006696 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008594 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.006276 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006696 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011071 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007168 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006347 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.014908 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007041 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010957 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009193 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006834 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.011553 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011345 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.007933 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010957 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012051 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007210 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010271 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006887 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.014908 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007041 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010957 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012051 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007210 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009193 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006834 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010271 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006887 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011071 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007168 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006347 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.011553 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011345 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.007933 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010957 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013346 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006762 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021746 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006854 |
| 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | -0.006048 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006638 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013175 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021746 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013175 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006575 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007704 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006248 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006854 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006048 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007531 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007531 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022387 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022387 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012409 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.007509 |
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.007509 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012409 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007508 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006439 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013346 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006762 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006854 |
| 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | -0.006048 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006854 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006048 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006638 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021746 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013175 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021746 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013175 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007704 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006248 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006575 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022387 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007531 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007531 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022387 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012409 |
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.007509 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012409 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.007509 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007508 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006439 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011071 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007168 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010957 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008614 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014327 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008668 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006324 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007045 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006539 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010957 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.017108 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008578 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012051 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007181 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007151 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008614 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | -0.006347 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007210 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.007298 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013249 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006569 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011071 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007168 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010957 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.007298 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008668 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013249 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008614 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010957 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.017108 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008578 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012051 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007181 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007151 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | -0.006347 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007210 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014327 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006539 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006569 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006324 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008614 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.006031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4111 %
Double Excitation Contribution : 3.5889 %
||T1||/||T2|| : 5.1830
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 | | 0.692145 |
| 7 2 | 1 1 | 17 | | 0.692145 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.038775 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.071779 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.038775 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.071779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2235 %
Double Excitation Contribution : 24.7765 %
||T1||/||T2|| : 1.7424
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 | | 0.607779 |
| 7 2 | 2 1 | 18 | | 0.607774 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.159400 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.126349 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.159401 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.126348 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.197091 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.106173 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.106173 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.197092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.173463
Printed all double excitations greater than 0.099552
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= 0.639800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096616 2.629060
2 0.119770 3.259104
3 0.642242 17.476306
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= 0.642242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096328 2.621209
2 0.119499 3.251739
3 0.642126 17.473126
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= 0.642126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096341 2.621574
2 0.119512 3.252081
3 0.642131 17.473267
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.532469180531905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6915 %
Double Excitation Contribution : 2.3085 %
||T1||/||T2|| : 6.5052
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 | | 0.695806 |
| 7 2 | 1 1 | 17 | | -0.695806 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006454 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006454 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.008552 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.008552 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008690 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.006346 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006783 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008690 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.006346 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006783 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011093 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007177 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006360 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016487 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.006877 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007800 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010913 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009317 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006884 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.012806 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.012248 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008605 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010913 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012072 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007214 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010459 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006947 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016487 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.006877 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007800 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010913 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012072 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007214 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009317 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006884 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010459 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006947 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011093 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007177 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006360 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.012806 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.012248 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008605 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010913 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013383 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006774 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021783 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006885 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006655 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013194 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021783 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013194 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006583 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007653 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006185 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006885 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007636 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007636 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022419 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022419 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012424 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.007524 |
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.007524 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012424 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007521 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006459 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013383 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006774 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006885 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006885 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006655 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021783 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013194 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021783 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013194 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007653 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006185 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006583 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022419 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007636 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007636 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022419 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012424 |
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.007524 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012424 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.007524 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007521 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006459 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011093 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007177 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010913 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008615 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014458 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008678 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006323 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007088 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006538 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010913 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.016484 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008323 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012072 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007160 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007156 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008636 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | -0.006360 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007214 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.008219 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013316 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006597 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011093 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007177 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010913 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.008219 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008678 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013316 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008615 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010913 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.016484 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008323 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012072 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007160 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007156 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | -0.006360 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007214 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014458 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006538 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006597 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006323 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008636 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.006078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3601 %
Double Excitation Contribution : 3.6399 %
||T1||/||T2|| : 5.1452
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 | | 0.691844 |
| 7 2 | 1 1 | 17 | | 0.691844 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.038887 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.071654 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.038887 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.071654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4377 %
Double Excitation Contribution : 24.5623 %
||T1||/||T2|| : 1.7525
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 | | 0.608513 |
| 7 2 | 2 1 | 18 | | 0.608511 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.159800 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.125817 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.159801 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.125816 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.196187 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.104751 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.104751 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.196187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.173710
Printed all double excitations greater than 0.099121
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= 0.119512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134484 3.659488
2 0.155469 4.230537
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= 0.155469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132820 3.614210
2 0.153872 4.187074
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= 0.153872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132892 3.616183
2 0.153942 4.188970
Converged root to diff. -0.000070 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.020658142723363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3728 %
Double Excitation Contribution : 2.6272 %
||T1||/||T2|| : 6.0880
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 | | 0.693755 |
| 7 2 | 1 1 | 17 | | -0.693755 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006780 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006780 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.007727 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009716 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.007727 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009716 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009388 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.006858 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007359 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009388 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.006858 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007359 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011175 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007213 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025679 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012577 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012197 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010684 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010023 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007179 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020052 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017360 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012480 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010684 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012152 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007223 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011570 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007311 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025679 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012577 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012197 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010684 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012152 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007223 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010023 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007179 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011570 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007311 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011175 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007213 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020052 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017360 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012480 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010684 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013575 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006843 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021926 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007034 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006748 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013287 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021926 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013287 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006587 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007286 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007034 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008211 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008211 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022537 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022537 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012498 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.007602 |
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.007602 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012498 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007592 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006562 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013575 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006843 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007034 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007034 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006748 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021926 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013287 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021926 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013287 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007286 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006587 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022537 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008211 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008211 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022537 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012498 |
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.007602 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012498 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.007602 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007592 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006562 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011175 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007213 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010684 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.009454 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008717 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008564 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015105 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008696 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007268 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006485 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010684 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012496 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006627 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012152 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006991 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007136 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008750 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007223 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.013500 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013558 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006680 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011175 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007213 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010684 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013500 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008696 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013558 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008564 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010684 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012496 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006627 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012152 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006991 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007136 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007223 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.009454 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008717 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015105 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006485 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006680 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008750 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.006483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9638 %
Double Excitation Contribution : 4.0362 %
||T1||/||T2|| : 4.8760
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 | | 0.689550 |
| 7 2 | 1 1 | 17 | | 0.689550 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.070113 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.070113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040181
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133875 3.642914
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133831 3.641737
Converged root to diff. 0.000043 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.040768556199097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3615 %
Double Excitation Contribution : 2.6385 %
||T1||/||T2|| : 6.0746
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 | | 0.693685 |
| 7 2 | 1 1 | 17 | | -0.693685 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006790 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006790 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.007779 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009748 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.007779 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009748 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009409 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.006872 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007376 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009409 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.006872 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007376 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011176 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007213 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025920 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012729 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012317 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010679 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010040 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007186 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020247 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017496 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012586 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010679 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012152 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007222 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011597 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007321 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025920 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012729 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012317 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010679 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012152 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007222 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010040 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007186 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011597 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007321 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011176 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007213 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020247 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017496 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012586 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010679 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013579 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006845 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021927 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007038 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006750 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013289 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021927 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013289 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006586 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007275 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007038 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008225 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008225 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022537 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022537 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012499 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.007604 |
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.007604 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012499 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007596 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006563 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013579 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006845 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007038 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007038 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006750 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021927 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013289 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021927 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013289 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007275 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006586 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022537 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008225 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008225 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022537 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012499 |
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.007604 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012499 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.007604 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007596 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006563 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011176 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007213 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010679 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.009723 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008881 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008561 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015119 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008695 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007270 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010679 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012379 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006574 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012152 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006985 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007134 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008753 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007222 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.013647 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013561 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006680 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011176 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007213 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010679 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013647 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008695 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013561 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008561 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010679 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012379 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006574 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012152 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006985 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007134 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007222 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.009723 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008881 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015119 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006680 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008753 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.006497
*******************************************************************************
--------------------------
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= 0.691406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0657168531 1.7882465390
2 0.0954334048 2.5968750449
3 0.6026312105 16.3984294053
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.108883092602753
@@ 8 2 -109.079166540895017
@@ 8 3 -108.571968735231025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3525 %
Double Excitation Contribution (+/-): 0.1145 % / 0.5330 %
||T1||/||T2|| : 12.3875
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 | | 0.699629 |
| 7 2 | 1 1 | 17 | | 0.699629 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003655 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003655 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004949 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005288 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004949 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005288 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005511 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003781 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004079 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005511 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003781 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004079 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005495 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003735 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010790 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005409 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005313 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005495 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003735 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006731 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.010790 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004154 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005409 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003816 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005313 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006843 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003427 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011454 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004016 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003294 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003386 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003320 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006785 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005821 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003958 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003761 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003685 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003336 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.007117 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014145 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003536 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005307 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003956 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003696 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003526 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004439 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005399 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003463 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011435 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006240 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003838 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003898 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006843 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003427 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003386 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003336 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003320 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005821 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003958 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011454 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006785 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003685 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003761 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004016 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003294 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011435 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005307 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003696 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003956 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003463 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004439 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003526 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005399 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006240 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003838 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.007117 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014145 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003536 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003898 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005656 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005698 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003721 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007159 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004302 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003707 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003366 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005750 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.006379 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003927 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006252 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003670 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003700 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004484 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003637 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.007335 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003949 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005656 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005698 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003721 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003816 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005750 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.007335 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004302 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003949 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.006379 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003927 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006252 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003670 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003700 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003637 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006731 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004154 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007159 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003366 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004484 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8889 %
Double Excitation Contribution (+/-): 0.1306 % / 0.9805 %
||T1||/||T2|| : 9.4342
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 | | -0.699525 |
| 7 2 | 1 1 | 17 | | 0.699525 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.021317 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.036845 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.021317 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.036845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1098 %
Double Excitation Contribution (+/-): 0.8279 % / 96.0623 %
||T1||/||T2|| : 0.1792
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 | | -0.069591 |
| 7 2 | 2 1 | 18 | | -0.069591 |
| 8 1 | 1 2 | 9 | | -0.129608 |
| 8 1 | 2 2 | 10 | | 0.041160 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.671179 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.671179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.035269
Printed all double excitations greater than 0.196866
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= 0.602631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.072673 1.977542
2 0.102546 2.790416
3 0.608219 16.550468
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= 0.608219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.072290 1.967108
2 0.102146 2.779536
3 0.607883 16.541343
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= 0.607883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.072313 1.967726
2 0.102169 2.780171
3 0.607903 16.541876
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.566697165223772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3489 %
Double Excitation Contribution (+/-): 0.1119 % / 0.5392 %
||T1||/||T2|| : 12.3529
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 | | 0.699405 |
| 7 2 | 1 1 | 17 | | 0.699405 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003697 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003697 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005125 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005401 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003241 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005125 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005401 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003241 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005583 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003831 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004131 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005583 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003831 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004131 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003292 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005543 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003752 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.011339 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005793 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005601 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003292 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005543 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003752 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006413 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.011339 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004035 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005793 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003709 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005601 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006863 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003434 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011453 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004043 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003299 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003407 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003326 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006792 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005831 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003965 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003770 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003650 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003340 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006663 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014181 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003549 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005389 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004006 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003717 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003533 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004213 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005398 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003468 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011431 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006243 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003844 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003909 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006863 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003434 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003407 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003340 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003326 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005831 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003965 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011453 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006792 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003650 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003770 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004043 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003299 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011431 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005389 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003717 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004006 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003468 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004213 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003533 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005398 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006243 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003844 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006663 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014181 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003549 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003909 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005661 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005705 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003725 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007169 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004284 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003714 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003360 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005735 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005986 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003770 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006256 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003651 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003692 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004495 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003638 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.006674 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003962 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005661 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005705 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003725 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003709 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005735 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.006674 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004284 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003962 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005986 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003770 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006256 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003651 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003692 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003638 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006413 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004035 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007169 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003360 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004495 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.003228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8862 %
Double Excitation Contribution (+/-): 0.1281 % / 0.9857 %
||T1||/||T2|| : 9.4224
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 | | -0.699322 |
| 7 2 | 1 1 | 17 | | 0.699322 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.021135 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.036604 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.021135 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.036604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2707 %
Double Excitation Contribution (+/-): 0.8242 % / 95.9051 %
||T1||/||T2|| : 0.1839
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 | | -0.073118 |
| 7 2 | 2 1 | 18 | | -0.073118 |
| 8 1 | 1 2 | 9 | | -0.131448 |
| 8 1 | 2 2 | 10 | | 0.041373 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.670188 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.670188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.036170
Printed all double excitations greater than 0.196702
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= 0.102169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094841 2.580762
2 0.125969 3.427792
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= 0.125969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094151 2.561971
2 0.125219 3.407375
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= 0.125219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094172 2.562555
2 0.125242 3.407998
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.049358308636997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3329 %
Double Excitation Contribution (+/-): 0.1040 % / 0.5631 %
||T1||/||T2|| : 12.2026
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 | | 0.698562 |
| 7 2 | 1 1 | 17 | | 0.698562 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003875 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003875 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005729 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005779 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003601 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005729 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005779 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003601 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005845 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004014 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004313 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005845 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004014 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004313 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005122 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004631 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003479 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005654 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003790 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012962 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006951 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006477 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005122 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004631 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003479 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005654 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003790 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005338 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012962 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003654 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006951 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003297 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006477 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006912 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003455 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011393 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004101 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003275 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003471 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003341 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006802 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005846 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003988 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003790 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003514 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003332 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005090 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014174 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003564 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005659 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004142 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003799 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003547 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003407 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005375 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003475 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011359 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006239 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003857 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003936 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006912 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003455 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003471 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003332 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003341 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005846 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003988 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011393 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006802 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003514 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003790 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004101 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003275 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011359 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005659 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003799 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004142 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003475 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003407 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003547 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005375 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006239 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003857 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005090 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014174 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003564 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003936 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005655 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005702 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003733 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004104 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003411 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007112 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004196 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003693 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003316 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005700 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004631 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006242 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003565 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003642 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004518 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003634 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004556 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003563 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003947 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005655 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005702 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003733 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003297 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005700 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004556 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003563 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004196 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003947 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004631 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006242 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003565 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003642 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003634 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005338 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004104 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003654 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003411 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007112 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003316 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004518 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8807 %
Double Excitation Contribution (+/-): 0.1206 % / 0.9988 %
||T1||/||T2|| : 9.3988
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 | | -0.698576 |
| 7 2 | 1 1 | 17 | | 0.698576 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.035389 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.035389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021160
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.094172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095069 2.586955
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.095069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095044 2.586286
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.079555677260402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3323 %
Double Excitation Contribution (+/-): 0.1037 % / 0.5640 %
||T1||/||T2|| : 12.1970
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 | | 0.698525 |
| 7 2 | 1 1 | 17 | | 0.698525 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003881 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003881 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005752 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005795 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003615 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005752 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005795 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003615 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005854 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004022 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004320 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005854 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004022 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004320 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005194 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004683 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003517 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005654 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003790 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013016 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006994 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006511 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005194 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004683 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003517 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005654 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003790 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005297 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013016 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003637 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006994 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003277 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006511 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006912 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003456 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011388 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004101 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003272 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003474 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003341 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006802 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005845 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003988 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003790 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003509 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003331 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005027 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014164 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003562 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005668 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004144 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003801 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003548 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003375 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005373 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003475 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011353 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006238 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.003857 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003937 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006912 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003456 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003474 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003331 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003341 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005845 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003988 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011388 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006802 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003509 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003790 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004101 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003272 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011353 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005668 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003801 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004144 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003475 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003375 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003548 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005373 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006238 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.003857 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005027 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014164 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003562 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003937 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005654 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005701 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003733 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004185 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003464 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007105 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004191 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003689 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003313 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005699 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004580 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006241 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003560 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003638 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004518 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003634 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004471 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003617 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003944 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005654 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005701 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003733 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003277 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005699 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004471 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003617 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004191 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003944 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004580 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006241 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003560 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003638 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003634 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005297 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004185 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003637 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003464 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007105 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003313 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004518 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003269
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5984170733
Total MP2 energy: -109.2396947062
Total CC2 energy: -109.2939789649
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5404218 | 14.70563 | 118608.879 | 91.50 |
| ^1Ag | 2 | 0.5977394 | 16.26532 | 131188.640 | 82.62 |
| ^1Ag | 3 | 0.6266498 | 17.05201 | 137533.726 | 75.64 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5191614 | 14.12710 | 113942.747 | 96.65 |
| ^3Ag | 2 | 0.5569096 | 15.15428 | 122227.533 | 95.43 |
| ^3Ag | 3 | 0.6230714 | 16.95463 | 136748.354 | 95.23 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4486518 | 12.20844 | 98467.694 | 76.97 |
| ^1B3u | 2 | 0.5742647 | 15.62654 | 126036.524 | 94.88 |
| ^1B3u | 3 | 0.6289810 | 17.11544 | 138045.381 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3951387 | 10.75227 | 86722.921 | 94.75 |
| ^3B3u | 2 | 0.5575262 | 15.17106 | 122362.848 | 98.39 |
| ^3B3u | 3 | 0.6175186 | 16.80354 | 135529.676 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4486518 | 12.20844 | 98467.694 | 76.97 |
| ^1B2u | 2 | 0.5742647 | 15.62654 | 126036.524 | 94.88 |
| ^1B2u | 3 | 0.6289810 | 17.11544 | 138045.381 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3951387 | 10.75227 | 86722.921 | 94.75 |
| ^3B2u | 2 | 0.5575262 | 15.17106 | 122362.848 | 98.39 |
| ^3B2u | 3 | 0.6175186 | 16.80354 | 135529.676 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6291552 | 17.12018 | 138083.599 | 77.65 |
| ^1B1g | 2 | 0.6369512 | 17.33232 | 139794.623 | 79.22 |
| ^1B1g | 3 | 0.8491549 | 23.10668 | 186367.963 | 17.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6309347 | 17.16861 | 138474.160 | 94.31 |
| ^3B1g | 2 | 0.6362887 | 17.31430 | 139649.237 | 93.18 |
| ^3B1g | 3 | 0.8475813 | 23.06386 | 186022.599 | 42.24 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2785248 | 7.57904 | 61129.123 | 96.65 |
| ^1B1u | 2 | 0.3449261 | 9.38592 | 75702.528 | 95.59 |
| ^1B1u | 3 | 0.4829301 | 13.14120 | 105990.897 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1585009 | 4.31303 | 34786.921 | 99.25 |
| ^3B1u | 2 | 0.2059067 | 5.60301 | 45191.293 | 99.20 |
| ^3B1u | 3 | 0.3473083 | 9.45074 | 76225.367 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2403980 | 6.54156 | 52761.271 | 93.47 |
| ^1B2g | 2 | 0.4256313 | 11.58202 | 93415.266 | 97.00 |
| ^1B2g | 3 | 0.6437367 | 17.51697 | 141283.866 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2065432 | 5.62033 | 45330.982 | 98.19 |
| ^3B2g | 2 | 0.3829805 | 10.42143 | 84054.501 | 99.15 |
| ^3B2g | 3 | 0.6375559 | 17.34878 | 139927.354 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2403980 | 6.54156 | 52761.271 | 93.47 |
| ^1B3g | 2 | 0.4256313 | 11.58202 | 93415.266 | 97.00 |
| ^1B3g | 3 | 0.6437367 | 17.51697 | 141283.866 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2065432 | 5.62033 | 45330.982 | 98.19 |
| ^3B3g | 2 | 0.3829805 | 10.42143 | 84054.501 | 99.15 |
| ^3B3g | 3 | 0.6375559 | 17.34878 | 139927.354 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2481423 | 6.75230 | 54460.941 | 97.21 |
| ^1Au | 2 | 0.2785249 | 7.57905 | 61129.154 | 96.65 |
| ^1Au | 3 | 0.7495801 | 20.39711 | 164513.808 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2059050 | 5.60296 | 45190.928 | 99.20 |
| ^3Au | 2 | 0.2451444 | 6.67072 | 53802.978 | 98.96 |
| ^3Au | 3 | 0.7470297 | 20.32771 | 163954.061 | 97.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7535571426
2 ^1Ag -108.6962395323
3 ^1Ag -108.6673291928
1 ^3Ag -108.7748176060
2 ^3Ag -108.7370693437
3 ^3Ag -108.6709076140
1 ^1B3u -108.8453271371
2 ^1B3u -108.7197143007
3 ^1B3u -108.6649979254
1 ^3B3u -108.8988402580
2 ^3B3u -108.7364528000
3 ^3B3u -108.6764603183
1 ^1B2u -108.8453271371
2 ^1B2u -108.7197143007
3 ^1B2u -108.6649979254
1 ^3B2u -108.8988402580
2 ^3B2u -108.7364528000
3 ^3B2u -108.6764603183
1 ^1B1g -108.6648237883
2 ^1B1g -108.6570277916
3 ^1B1g -108.4448240378
1 ^3B1g -108.6630442602
2 ^3B1g -108.6576902163
3 ^3B1g -108.4463976335
1 ^1B1u -109.0154541845
2 ^1B1u -108.9490528628
3 ^1B1u -108.8110489001
1 ^3B1u -109.1354780901
2 ^3B1u -109.0880722821
3 ^3B1u -108.9466706352
1 ^1B2g -109.0535809254
2 ^1B2g -108.8683476908
3 ^1B2g -108.6502423013
1 ^3B2g -109.0874358127
2 ^3B2g -108.9109984731
3 ^3B2g -108.6564230215
1 ^1B3g -109.0535809254
2 ^1B3g -108.8683476908
3 ^1B3g -108.6502423013
1 ^3B3g -109.0874358127
2 ^3B3g -108.9109984731
3 ^3B3g -108.6564230215
1 ^1Au -109.0458366568
2 ^1Au -109.0154540413
3 ^1Au -108.5443988941
1 ^3Au -109.0880739468
2 ^3Au -109.0488345558
3 ^3Au -108.5469492905
Total SCF energy: -108.5984170733
Total RSTAR energy: -109.2939789649
Total CCSD energy: -109.1138623454
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2608884 | 7.09913 | 57258.384 | 1.22 |
| ^1Ag | 2 | 0.4210243 | 11.45665 | 92404.141 | 1.91 |
| ^1Ag | 3 | 0.4909786 | 13.36021 | 107757.353 | 4.66 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4489827 | 12.21744 | 98540.308 | 11.51 |
| ^3Ag | 2 | 0.4676022 | 12.72410 | 102626.811 | 13.36 |
| ^3Ag | 3 | 0.5216454 | 14.19469 | 114487.939 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3577233 | 9.73415 | 78511.183 | 21.92 |
| ^1B3u | 2 | 0.4548447 | 12.37695 | 99826.869 | 13.62 |
| ^1B3u | 3 | 0.4841685 | 13.17490 | 106262.708 | 48.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3302084 | 8.98543 | 72472.358 | 2.85 |
| ^3B3u | 2 | 0.3629276 | 9.87576 | 79653.398 | 78.85 |
| ^3B3u | 3 | 0.4084069 | 11.11332 | 89634.963 | 68.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3577233 | 9.73415 | 78511.183 | 21.92 |
| ^1B2u | 2 | 0.4548447 | 12.37695 | 99826.869 | 13.62 |
| ^1B2u | 3 | 0.4841685 | 13.17490 | 106262.708 | 48.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3302084 | 8.98543 | 72472.358 | 2.85 |
| ^3B2u | 2 | 0.3629276 | 9.87576 | 79653.398 | 78.85 |
| ^3B2u | 3 | 0.4084069 | 11.11332 | 89634.963 | 68.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3908443 | 10.63541 | 85780.405 | 5.37 |
| ^1B1g | 2 | 0.4006187 | 10.90139 | 87925.635 | 0.01 |
| ^1B1g | 3 | 0.4333451 | 11.79192 | 95108.265 | 5.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2602685 | 7.08227 | 57122.329 | 0.27 |
| ^3B1g | 2 | 0.3203730 | 8.71779 | 70313.751 | 1.03 |
| ^3B1g | 3 | 0.4152126 | 11.29851 | 91128.642 | 12.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1819734 | 4.95175 | 39938.548 | 94.76 |
| ^1B1u | 2 | 0.2847522 | 7.74850 | 62495.886 | 95.11 |
| ^1B1u | 3 | 0.5346317 | 14.54807 | 117338.095 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0305653 | 0.83173 | 6708.316 | 99.42 |
| ^3B1u | 2 | 0.1027031 | 2.79469 | 22540.733 | 99.28 |
| ^3B1u | 3 | 0.2844154 | 7.73934 | 62421.970 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1830658 | 4.98147 | 40178.292 | 94.57 |
| ^1B2g | 2 | 0.3336639 | 9.07946 | 73230.755 | 95.88 |
| ^1B2g | 3 | 0.5722971 | 15.57300 | 125604.695 | 57.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1392276 | 3.78857 | 30556.918 | 98.81 |
| ^3B2g | 2 | 0.2869815 | 7.80916 | 62985.164 | 99.05 |
| ^3B2g | 3 | 0.5839546 | 15.89021 | 128163.212 | 87.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1830658 | 4.98147 | 40178.292 | 94.57 |
| ^1B3g | 2 | 0.3336639 | 9.07946 | 73230.755 | 95.88 |
| ^1B3g | 3 | 0.5722971 | 15.57300 | 125604.695 | 57.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1392276 | 3.78857 | 30556.918 | 98.81 |
| ^3B3g | 2 | 0.2869815 | 7.80916 | 62985.164 | 99.05 |
| ^3B3g | 3 | 0.5839546 | 15.89021 | 128163.212 | 87.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1587740 | 4.32046 | 34846.866 | 96.40 |
| ^1Au | 2 | 0.1819737 | 4.95176 | 39938.618 | 94.76 |
| ^1Au | 3 | 0.6890218 | 18.74924 | 151222.803 | 83.82 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1027029 | 2.79469 | 22540.679 | 99.28 |
| ^3Au | 2 | 0.1424915 | 3.87739 | 31273.275 | 98.84 |
| ^3Au | 3 | 0.6914059 | 18.81411 | 151746.047 | 95.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8529739482
2 ^1Ag -108.6928380946
3 ^1Ag -108.6228837160
1 ^3Ag -108.6648796642
2 ^3Ag -108.6462601843
3 ^3Ag -108.5922169095
1 ^1B3u -108.7561390723
2 ^1B3u -108.6590176588
3 ^1B3u -108.6296938204
1 ^3B3u -108.7836539813
2 ^3B3u -108.7509347544
3 ^3B3u -108.7054554009
1 ^1B2u -108.7561390723
2 ^1B2u -108.6590176588
3 ^1B2u -108.6296938204
1 ^3B2u -108.7836539813
2 ^3B2u -108.7509347544
3 ^3B2u -108.7054554009
1 ^1B1g -108.7230180600
2 ^1B1g -108.7132436727
3 ^1B1g -108.6805172029
1 ^3B1g -108.8535938624
2 ^3B1g -108.7934893186
3 ^3B1g -108.6986496962
1 ^1B1u -108.9318889311
2 ^1B1u -108.8291101327
3 ^1B1u -108.5792306427
1 ^3B1u -109.0832970089
2 ^3B1u -109.0111592081
3 ^3B1u -108.8294469215
1 ^1B2g -108.9307965756
2 ^1B2g -108.7801984696
3 ^1B2g -108.5415652396
1 ^3B2g -108.9746347798
2 ^3B2g -108.8268808174
3 ^3B2g -108.5299077776
1 ^1B3g -108.9307965756
2 ^1B3g -108.7801984696
3 ^1B3g -108.5415652396
1 ^3B3g -108.9746347798
2 ^3B3g -108.8268808174
3 ^3B3g -108.5299077776
1 ^1Au -108.9550883414
2 ^1Au -108.9318886120
3 ^1Au -108.4248405509
1 ^3Au -109.0111594522
2 ^3Au -108.9713708194
3 ^3Au -108.4224564764
Total SCF energy: -108.5984170733
Total RSTAR energy: -109.1138623454
Total CC3 energy: -109.1745999457
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1961509 | 5.33754 | 43050.153 | 0.90 |
| ^1Ag | 2 | 0.3442601 | 9.36779 | 75556.361 | 0.71 |
| ^1Ag | 3 | 0.4028839 | 10.96303 | 88422.797 | 0.56 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3628226 | 9.87290 | 79630.350 | 4.64 |
| ^3Ag | 2 | 0.3781045 | 10.28875 | 82984.337 | 4.53 |
| ^3Ag | 3 | 0.4938188 | 13.43749 | 108380.692 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2777150 | 7.55701 | 60951.391 | 8.52 |
| ^1B3u | 2 | 0.3698676 | 10.06461 | 81176.560 | 1.59 |
| ^1B3u | 3 | 0.4322624 | 11.76246 | 94870.629 | 16.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2450408 | 6.66790 | 53780.230 | 2.44 |
| ^3B3u | 2 | 0.2865347 | 7.79701 | 62887.105 | 18.88 |
| ^3B3u | 3 | 0.3460778 | 9.41726 | 75955.304 | 5.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2777150 | 7.55701 | 60951.391 | 8.52 |
| ^1B2u | 2 | 0.3698676 | 10.06461 | 81176.560 | 1.59 |
| ^1B2u | 3 | 0.4322624 | 11.76246 | 94870.629 | 16.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2450408 | 6.66790 | 53780.230 | 2.44 |
| ^3B2u | 2 | 0.2865347 | 7.79701 | 62887.105 | 18.88 |
| ^3B2u | 3 | 0.3460778 | 9.41726 | 75955.304 | 5.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2652297 | 7.21727 | 58211.197 | 0.03 |
| ^1B1g | 2 | 0.3198069 | 8.70239 | 70189.506 | 0.88 |
| ^1B1g | 3 | 0.3296991 | 8.97157 | 72360.586 | 1.47 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1993837 | 5.42551 | 43759.671 | 0.26 |
| ^3B1g | 2 | 0.2503874 | 6.81339 | 54953.671 | 0.79 |
| ^3B1g | 3 | 0.3459722 | 9.41438 | 75932.125 | 3.97 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1539438 | 4.18902 | 33786.761 | 95.96 |
| ^1B1u | 2 | 0.2029565 | 5.52273 | 44543.804 | 96.32 |
| ^1B1u | 3 | 0.4276401 | 11.63668 | 93856.151 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0406746 | 1.10681 | 8927.044 | 99.34 |
| ^3B1u | 2 | 0.0950469 | 2.58636 | 20860.385 | 99.33 |
| ^3B1u | 3 | 0.2750697 | 7.48503 | 60370.830 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1680613 | 4.57318 | 36885.199 | 94.72 |
| ^1B2g | 2 | 0.3084998 | 8.39471 | 67707.886 | 95.87 |
| ^1B2g | 3 | 0.5090660 | 13.85239 | 111727.065 | 36.25 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1299783 | 3.53689 | 28526.931 | 98.79 |
| ^3B2g | 2 | 0.2706534 | 7.36485 | 59401.555 | 99.02 |
| ^3B2g | 3 | 0.5147809 | 14.00790 | 112981.337 | 22.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1680613 | 4.57318 | 36885.199 | 94.72 |
| ^1B3g | 2 | 0.3084998 | 8.39471 | 67707.886 | 95.87 |
| ^1B3g | 3 | 0.5090660 | 13.85239 | 111727.065 | 36.25 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1299783 | 3.53689 | 28526.931 | 98.79 |
| ^3B3g | 2 | 0.2706534 | 7.36485 | 59401.555 | 99.02 |
| ^3B3g | 3 | 0.5147809 | 14.00790 | 112981.337 | 22.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1338314 | 3.64174 | 29372.595 | 97.36 |
| ^1Au | 2 | 0.1539418 | 4.18897 | 33786.320 | 95.96 |
| ^1Au | 3 | 0.6421308 | 17.47327 | 140931.412 | 75.44 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0950443 | 2.58629 | 20859.806 | 99.33 |
| ^3Au | 2 | 0.1252416 | 3.40800 | 27487.362 | 98.88 |
| ^3Au | 3 | 0.6079028 | 16.54188 | 133419.237 | 3.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9784490132
2 ^1Ag -108.8303398329
3 ^1Ag -108.7717160358
1 ^3Ag -108.8117773727
2 ^3Ag -108.7964954804
3 ^3Ag -108.6807811751
1 ^1B3u -108.8968849728
2 ^1B3u -108.8047323183
3 ^1B3u -108.7423375521
1 ^3B3u -108.9295591840
2 ^3B3u -108.8880652078
3 ^3B3u -108.8285221139
1 ^1B2u -108.8968849728
2 ^1B2u -108.8047323183
3 ^1B2u -108.7423375521
1 ^3B2u -108.9295591840
2 ^3B2u -108.8880652078
3 ^3B2u -108.8285221139
1 ^1B1g -108.9093702153
2 ^1B1g -108.8547930236
3 ^1B1g -108.8449008539
1 ^3B1g -108.9752162139
2 ^3B1g -108.9242125953
3 ^3B1g -108.8286277238
1 ^1B1u -109.0206561346
2 ^1B1u -108.9716434410
3 ^1B1u -108.7469598533
1 ^3B1u -109.1339253394
2 ^3B1u -109.0795530392
3 ^3B1u -108.8995302031
1 ^1B2g -109.0065386121
2 ^1B2g -108.8661001149
3 ^1B2g -108.6655339778
1 ^3B2g -109.0446216813
2 ^3B2g -108.9039465423
3 ^3B2g -108.6598190915
1 ^1B3g -109.0065386121
2 ^1B3g -108.8661001149
3 ^1B3g -108.6655339778
1 ^3B3g -109.0446216813
2 ^3B3g -108.9039465423
3 ^3B3g -108.6598190915
1 ^1Au -109.0407685562
2 ^1Au -109.0206581427
3 ^1Au -108.5324691805
1 ^3Au -109.0795556773
2 ^3Au -109.0493583086
3 ^3Au -108.5666971652
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 76729.225 19288.434
Date and time (Linux) : Fri Jan 24 01:27:53 2020
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 hours 18 minutes 53 seconds
Total wall time used in DALTON: 5 hours 21 minutes 30 seconds
Date and time (Linux) : Fri Jan 24 01:27:53 2020
Host name : nazare090.cluster
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