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BSE-PES/Data/diatomics/N2/QZ/n2_n2-30.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
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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 1.50000000 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 1.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
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: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.645670 0.000000 1.000000 0.000000
IC 17.645670 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28640.40 MHz ( 0.955341 cm-1)
@ Nuclear repulsion energy : 16.333333333333 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 2.59 seconds
Total CPU time used in HERMIT: 2.79 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
-15.670204 -1.181936 -0.539785
Huckel EHT eigenvalues for symmetry : 2
-0.579397
Huckel EHT eigenvalues for symmetry : 3
-0.579397
Huckel EHT eigenvalues for symmetry : 5
-15.671289 -0.868177 -0.346210
Huckel EHT eigenvalues for symmetry : 6
-0.438003
Huckel EHT eigenvalues for symmetry : 7
-0.438003
**********************************************************************
*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
-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 -108.516500200 1.71D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011984
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.634222979 2.92D-01 -1.18D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011607
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.638798627 7.02D-02 -4.58D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012053
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.639287390 1.38D-02 -4.89D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011524
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.639309545 3.08D-03 -2.22D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011596
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.639310607 5.60D-04 -1.06D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011557
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.639310638 6.49D-05 -3.18D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011561
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.639310639 9.50D-06 -5.13D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011560
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.639310639 9.77D-07 -1.17D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.639310638954 9.77D-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 -15.80069068 -1.20212607 -0.56601045 0.26552180 0.41443478
0.78252838 1.13934873 1.24562556 1.54740110 2.43159605
2.66854047 2.92618340 2.97275743 3.20176969 3.96197827
6.33298066 6.75022468 7.10287251 7.12106609 8.72568289
8.72722373 8.86883058 9.39185202
2 B3u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130
2.55660904 3.13140705 3.23998786 6.76494849 6.98733105
8.60296906 8.70185620 8.89533199 9.29001999 10.75584725
25.83582155
3 B2u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130
2.55660904 3.13140705 3.23998786 6.76494849 6.98733105
8.60296906 8.70185620 8.89533199 9.29001999 10.75584725
25.83582155
4 B1g 0.78252838 2.43159605 2.92618340 6.75022468 7.10287251
8.72568289 8.86883058 10.55622679
5 B1u -15.80005886 -0.91239440 0.19278778 0.37459525 0.56412878
1.02943697 1.22474128 1.39872576 2.47977154 2.97858766
2.99905793 3.09474931 3.19739954 4.26045894 5.11353558
6.76907445 7.13194666 7.70081278 8.07541158 8.69532922
9.05715983 9.21776121
6 B2g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280
3.16858549 3.27464558 3.92401073 7.26798438 8.13610634
8.63255459 8.79335206 9.32280115 10.09371516 13.15436283
26.03466265
7 B3g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280
3.16858549 3.27464558 3.92401073 7.26798438 8.13610634
8.63255459 8.79335206 9.32280115 10.09371516 13.15436283
26.03466265
8 Au 1.02943697 2.99905793 3.19739954 7.13194666 7.70081278
9.05715983 9.21776121 11.05072130
E(LUMO) : -0.02153283 au (symmetry 7)
- E(HOMO) : -0.47190811 au (symmetry 3)
------------------------------------------
gap : 0.45037528 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.608 0.333
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.639310638954
@ Nuclear repulsion: 16.333333333333
@ Electronic energy: -124.972643972288
@ Final gradient norm: 0.000000976945
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 -0.0063 0.0037 0.0908 -0.0130 -0.0000 0.2309
2 N :s 0.0047 0.6472 0.2020 0.0862 -0.0372 0.0000 1.3638
3 N :s 0.0015 0.0059 -0.0070 -0.7875 0.1565 0.0000 -2.0080
4 N :s -0.0058 -0.0096 0.0079 -0.2455 0.0888 -0.0000 1.6212
5 N :s -0.0027 -0.0594 0.1179 3.2342 -0.3666 -0.0000 3.8480
6 N :pz -0.0091 -0.1317 0.6643 -0.1016 -0.2232 -0.0000 0.0603
7 N :pz 0.0050 0.0002 -0.0097 0.1110 0.8997 0.0000 -0.2289
8 N :pz 0.0055 0.0059 -0.0063 -0.5274 -3.8334 -0.0000 0.8583
9 N :pz 0.0022 0.0195 -0.0267 0.1991 1.5555 0.0000 -0.4242
10 N :dxx -0.0006 0.0014 0.0009 -0.0295 0.0025 0.0807 -0.0799
11 N :dyy -0.0006 0.0014 0.0009 -0.0295 0.0025 -0.0807 -0.0799
12 N :dzz -0.0008 0.0031 -0.0021 -0.0317 0.0114 -0.0000 -0.0508
13 N :dxx 0.0018 -0.0055 0.0008 -0.0558 0.0111 -0.3620 -0.1106
14 N :dyy 0.0018 -0.0055 0.0008 -0.0558 0.0111 0.3620 -0.1106
15 N :dzz 0.0029 0.0009 -0.0077 -0.0536 0.0023 0.0000 -0.2089
16 N :dxx 0.0004 -0.0010 -0.0052 -0.5818 0.1334 0.3608 -1.3653
17 N :dyy 0.0004 -0.0010 -0.0052 -0.5818 0.1334 -0.3608 -1.3653
18 N :dzz 0.0004 0.0089 -0.0200 -0.5906 0.1240 0.0000 -1.0554
19 N :fxxz -0.0003 0.0000 -0.0000 0.0035 0.0250 -0.0004 -0.0048
20 N :fyyz -0.0003 0.0000 -0.0000 0.0035 0.0250 0.0004 -0.0048
21 N :fzzz -0.0002 -0.0004 0.0005 0.0036 0.0203 -0.0000 -0.0041
22 N :fxxz -0.0002 0.0007 -0.0018 0.0508 0.4160 -0.0032 -0.1027
23 N :fyyz -0.0002 0.0007 -0.0018 0.0508 0.4160 0.0032 -0.1027
24 N :fzzz -0.0003 -0.0019 0.0009 0.0573 0.4113 0.0000 -0.0926
25 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 0.0342 -0.0253
26 N :g500 -0.0003 0.0009 0.0000 -0.0175 0.0020 -0.0000 -0.0507
27 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 0.0338 -0.0404
28 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 -0.0342 -0.0253
29 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 -0.0338 -0.0404
30 N :g500 -0.0003 0.0008 -0.0005 -0.0096 0.0054 -0.0000 -0.0169
Orbital 8 9 10 11 12 13
1 N :s -0.0626 -0.0335 -0.0000 0.0568 0.0000 0.4146
2 N :s -0.4565 -0.2375 -0.0000 -0.1166 0.0000 0.9942
3 N :s 0.5264 0.4827 0.0000 -1.1082 -0.0000 -5.1211
4 N :s -1.1622 -1.2920 -0.0000 2.2736 0.0000 7.9695
5 N :s -0.2424 0.0036 0.0000 0.1297 0.0000 3.0524
6 N :pz -0.2912 0.6615 -0.0000 0.5789 0.0000 -0.1777
7 N :pz -1.4321 2.2941 -0.0000 -0.2059 -0.0000 0.0363
8 N :pz 6.1660 -8.8056 0.0000 0.4441 -0.0000 -0.3138
9 N :pz -1.2271 0.5948 -0.0000 0.0715 0.0000 -0.0040
10 N :dxx -0.0121 -0.0178 -0.0278 0.0183 0.1849 -0.1742
11 N :dyy -0.0121 -0.0178 0.0278 0.0183 -0.1849 -0.1742
12 N :dzz 0.0681 0.0700 -0.0000 -0.1141 -0.0000 -0.1493
13 N :dxx 0.1530 0.1718 0.1632 -0.4765 -1.2883 -0.2803
14 N :dyy 0.1530 0.1718 -0.1632 -0.4765 1.2883 -0.2803
15 N :dzz -0.1548 -0.2398 0.0000 0.6608 0.0000 -0.5481
16 N :dxx -0.0414 0.0096 -0.0821 0.0138 0.2851 -1.4561
17 N :dyy -0.0414 0.0096 0.0821 0.0138 -0.2851 -1.4561
18 N :dzz 0.7114 0.5081 -0.0000 -0.5653 -0.0000 -1.3854
19 N :fxxz -0.0382 0.0560 0.0345 -0.0100 0.0030 0.0068
20 N :fyyz -0.0382 0.0560 -0.0345 -0.0100 -0.0030 0.0068
21 N :fzzz -0.0332 0.0465 -0.0000 -0.0077 -0.0000 0.0068
22 N :fxxz -0.6623 1.0166 -0.3350 -0.0720 -0.0254 0.0107
23 N :fyyz -0.6623 1.0166 0.3350 -0.0720 0.0254 0.0107
24 N :fzzz -0.6575 1.0463 -0.0000 -0.1935 0.0000 0.1114
25 N :g500 -0.0044 -0.0067 -0.0129 0.0108 0.0892 -0.0574
26 N :g500 -0.0088 -0.0135 0.0000 0.0216 -0.0000 -0.1149
27 N :g500 0.0152 0.0186 -0.0092 -0.0283 0.0856 -0.1031
28 N :g500 -0.0044 -0.0067 0.0129 0.0108 -0.0892 -0.0574
29 N :g500 0.0152 0.0186 0.0092 -0.0283 -0.0856 -0.1031
30 N :g500 0.0205 0.0303 -0.0000 -0.0493 -0.0000 -0.0509
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106
2 N :px 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568
3 N :px -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360
4 N :px 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085
5 N :dxz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804
6 N :dxz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173
7 N :dxz -0.0283 -0.0523 0.6772 0.1075 -0.4017 -0.0000 -0.1888
8 N :fxxx 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761
9 N :fxyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761
10 N :fxzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 -0.0000 0.0804
11 N :fxxx 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045
12 N :fxyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045
13 N :fxzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799
14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411
15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411
16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 0.0000 -0.0365
Orbital 8 9 10 11
1 N :px -0.1095 -0.0282 0.0000 -4.1684
2 N :px 0.3844 -0.1723 0.0000 0.6022
3 N :px -1.6759 0.9690 -0.0000 5.3395
4 N :px 0.1161 -0.0649 -0.0000 0.8419
5 N :dxz 0.2650 0.0292 -0.0000 0.1680
6 N :dxz -1.9350 0.2838 0.0000 -0.6790
7 N :dxz 0.4992 -0.0553 -0.0000 0.0562
8 N :fxxx 0.0100 -0.0304 -0.0037 0.1485
9 N :fxyy 0.0100 -0.0304 0.0112 0.1485
10 N :fxzz 0.0361 0.0603 -0.0000 0.0751
11 N :fxxx 0.3399 -0.1168 -0.0040 -0.5295
12 N :fxyy 0.3399 -0.1168 0.0121 -0.5295
13 N :fxzz -0.0289 -0.1850 0.0000 -0.4864
14 N :g500 0.1317 0.1282 -0.1429 0.0749
15 N :g500 0.1317 0.1282 0.4288 0.0749
16 N :g500 0.1111 -0.2278 -0.0000 0.0635
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106
2 N :py 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568
3 N :py -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360
4 N :py 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085
5 N :dyz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804
6 N :dyz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173
7 N :dyz -0.0283 -0.0523 0.6772 0.1075 -0.4017 0.0000 -0.1888
8 N :fxxy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761
9 N :fyyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761
10 N :fyzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 0.0000 0.0804
11 N :fxxy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045
12 N :fyyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045
13 N :fyzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799
14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411
15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411
16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 -0.0000 -0.0365
Orbital 8 9 10 11
1 N :py -0.1095 -0.0282 -0.0000 -4.1684
2 N :py 0.3844 -0.1723 -0.0000 0.6022
3 N :py -1.6759 0.9690 0.0000 5.3395
4 N :py 0.1161 -0.0649 0.0000 0.8419
5 N :dyz 0.2650 0.0292 -0.0000 0.1680
6 N :dyz -1.9350 0.2838 0.0000 -0.6790
7 N :dyz 0.4992 -0.0553 -0.0000 0.0562
8 N :fxxy 0.0100 -0.0304 0.0112 0.1485
9 N :fyyy 0.0100 -0.0304 -0.0037 0.1485
10 N :fyzz 0.0361 0.0603 0.0000 0.0751
11 N :fxxy 0.3399 -0.1168 0.0121 -0.5295
12 N :fyyy 0.3399 -0.1168 -0.0040 -0.5295
13 N :fyzz -0.0289 -0.1850 -0.0000 -0.4864
14 N :g500 0.1317 0.1282 0.4288 0.0749
15 N :g500 0.1317 0.1282 -0.1429 0.0749
16 N :g500 0.1111 -0.2278 -0.0000 0.0635
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1614 0.0555 -0.3697 -0.2000 0.0000 -0.2356 2.4247
2 N :dxy -0.7240 -0.3263 2.5766 0.8269 -0.0000 0.7944 -8.8969
3 N :dxy 0.7216 0.1641 -0.5701 -0.0603 0.0000 -0.0960 0.6981
4 N :fxyz -0.0008 -0.0691 -0.0060 0.0074 -0.0000 0.8188 0.0931
5 N :fxyz -0.0065 0.6700 0.0508 0.0672 0.0000 -0.3351 -0.0415
6 N :g500 0.0684 0.0257 -0.1784 -0.1627 0.2040 -0.0734 0.8871
7 N :g500 0.0684 0.0257 -0.1784 -0.1627 -0.2040 -0.0734 0.8871
8 N :g500 0.0676 0.0185 -0.1713 0.3565 0.0000 -0.1029 0.9332
Orbital 8
1 N :dxy -2.3540
2 N :dxy 14.1639
3 N :dxy -0.7612
6 N :g500 -1.5645
7 N :g500 -1.5645
8 N :g500 -1.5940
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0026 0.0174 -0.0664 0.0726 0.0000 -0.1680
2 N :s 0.0043 0.7070 -0.2790 -0.2671 0.0724 0.0000 -0.9630
3 N :s 0.0014 0.0143 -0.1020 0.4907 -1.0128 -0.0000 1.2623
4 N :s -0.0048 0.0088 -0.0135 0.3855 -1.5523 0.0000 -0.4718
5 N :s -0.0027 -0.0200 -0.8991 -1.9448 11.7270 -0.0000 -1.5900
6 N :pz -0.0088 0.1893 0.5504 0.5784 0.2242 -0.0000 -0.6464
7 N :pz 0.0058 -0.0033 0.1367 -0.2183 -0.3713 0.0000 -0.4561
8 N :pz 0.0017 -0.0126 -0.5993 0.9712 1.5801 -0.0000 1.7014
9 N :pz 0.0020 -0.0162 1.2613 -1.0036 -4.4042 0.0000 -1.0765
10 N :dxx -0.0006 0.0023 -0.0056 0.0165 -0.0344 0.0806 0.0377
11 N :dyy -0.0006 0.0023 -0.0056 0.0165 -0.0344 -0.0806 0.0377
12 N :dzz -0.0009 0.0018 -0.0095 0.0298 -0.0135 -0.0000 0.0748
13 N :dxx 0.0017 -0.0018 -0.0208 0.0498 -0.0353 -0.3585 0.1453
14 N :dyy 0.0017 -0.0018 -0.0208 0.0498 -0.0353 0.3585 0.1453
15 N :dzz 0.0030 -0.0063 0.0299 -0.0067 -0.1666 -0.0000 -0.0441
16 N :dxx 0.0005 0.0044 -0.0454 0.3607 -1.0704 0.4522 0.7365
17 N :dyy 0.0005 0.0044 -0.0454 0.3607 -1.0704 -0.4522 0.7365
18 N :dzz 0.0010 0.0012 -0.1674 0.6650 -0.6141 0.0000 1.6902
19 N :fxxz -0.0002 0.0001 0.0058 -0.0096 -0.0114 -0.0004 -0.0211
20 N :fyyz -0.0002 0.0001 0.0058 -0.0096 -0.0114 0.0004 -0.0211
22 N :fxxz 0.0002 0.0004 0.0685 -0.1078 -0.1576 0.0062 -0.2379
23 N :fyyz 0.0002 0.0004 0.0685 -0.1078 -0.1576 -0.0062 -0.2379
24 N :fzzz -0.0000 0.0007 0.0867 -0.1459 -0.2265 0.0000 -0.3352
25 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 0.0329 0.0099
26 N :g500 -0.0003 0.0009 -0.0014 0.0084 -0.0249 0.0000 0.0198
27 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 0.0333 0.0309
28 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 -0.0329 0.0099
29 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 -0.0333 0.0309
30 N :g500 -0.0003 0.0006 -0.0043 0.0108 0.0008 -0.0000 0.0281
Orbital 8 9 10 11 12
1 N :s 0.1668 0.0380 0.0467 -0.0000 0.3963
2 N :s 1.0238 0.2199 0.0862 -0.0000 0.9294
3 N :s -2.1481 -1.2105 0.7035 -0.0000 -6.0550
4 N :s 0.5482 0.0001 -1.1017 0.0000 8.3559
5 N :s 12.0371 1.0371 -4.7772 -0.0000 8.4263
6 N :pz -0.3339 -0.2224 -0.4688 0.0000 -0.1501
7 N :pz -0.3674 -4.4383 0.5225 0.0000 0.1906
8 N :pz 1.2873 18.4344 -2.0590 -0.0000 -1.1475
9 N :pz -3.7292 -0.0865 2.4559 0.0000 -1.6506
10 N :dxx -0.0738 -0.0040 0.0114 0.1444 -0.1717
11 N :dyy -0.0738 -0.0040 0.0114 -0.1444 -0.1717
12 N :dzz -0.0140 -0.0422 -0.0607 -0.0000 -0.1523
13 N :dxx -0.0847 -0.1462 -0.1799 -1.0708 -0.3604
14 N :dyy -0.0847 -0.1462 -0.1799 1.0708 -0.3604
15 N :dzz -0.3524 -0.0144 0.6412 -0.0000 -0.6867
16 N :dxx -1.8902 -0.5884 0.6212 0.2842 -2.1515
17 N :dyy -1.8902 -0.5884 0.6212 -0.2842 -2.1515
18 N :dzz -0.4693 -2.2211 -1.0072 0.0000 -1.3651
19 N :fxxz -0.0139 -0.0950 0.0451 -0.0140 0.0086
20 N :fyyz -0.0139 -0.0950 0.0451 0.0140 0.0086
21 N :fzzz -0.0018 -0.0793 0.0177 0.0000 0.0165
22 N :fxxz -0.1601 -1.6978 0.4680 0.1631 0.1516
23 N :fyyz -0.1601 -1.6978 0.4680 -0.1631 0.1516
24 N :fzzz -0.2895 -1.9879 0.7955 0.0000 0.0287
25 N :g500 -0.0264 -0.0056 0.0132 0.0679 -0.0599
26 N :g500 -0.0529 -0.0112 0.0265 0.0000 -0.1199
27 N :g500 -0.0375 -0.0181 0.0024 0.0739 -0.1179
28 N :g500 -0.0264 -0.0056 0.0132 -0.0679 -0.0599
29 N :g500 -0.0375 -0.0181 0.0024 -0.0739 -0.1179
30 N :g500 0.0022 -0.0055 -0.0419 -0.0000 -0.0404
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219
2 N :px 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187
3 N :px -0.2668 -3.9641 4.0793 -10.5572 0.0000 6.3435 9.4292
4 N :px 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583
5 N :dxz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166
6 N :dxz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048
7 N :dxz 0.0112 -0.0489 1.2568 0.8226 -0.0000 0.8749 -0.9281
8 N :fxxx 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678
9 N :fxyy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678
10 N :fxzz 0.0013 0.0227 -0.0174 0.0606 -0.0000 -0.0392 -0.0852
11 N :fxxx 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148
12 N :fxyy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148
13 N :fxzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090
14 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466
15 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466
16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588
Orbital 8 9 10
1 N :px 0.1381 0.0000 1.0959
2 N :px 0.7235 -0.0000 -0.1947
3 N :px -2.8311 -0.0000 -1.2182
4 N :px -0.1686 -0.0000 -0.4022
5 N :dxz 0.0380 0.0000 0.6683
6 N :dxz -0.0259 0.0000 -2.2272
7 N :dxz 1.1535 0.0000 0.5134
9 N :fxyy -0.0038 -0.0252 0.0072
10 N :fxzz 0.0678 0.0000 -0.1981
11 N :fxxx 0.4313 0.0018 0.1056
12 N :fxyy 0.4313 -0.0053 0.1056
13 N :fxzz -0.5468 0.0000 -0.0070
14 N :g500 0.0184 -0.1455 0.0718
15 N :g500 0.0184 0.4365 0.0718
16 N :g500 -0.0030 -0.0000 0.4193
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219
2 N :py 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187
3 N :py -0.2668 -3.9641 4.0793 -10.5572 -0.0000 6.3435 9.4292
4 N :py 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583
5 N :dyz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166
6 N :dyz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048
7 N :dyz 0.0112 -0.0489 1.2568 0.8226 0.0000 0.8749 -0.9281
8 N :fxxy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678
9 N :fyyy 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678
10 N :fyzz 0.0013 0.0227 -0.0174 0.0606 0.0000 -0.0392 -0.0852
11 N :fxxy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148
12 N :fyyy 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148
13 N :fyzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090
14 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466
15 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466
16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588
Orbital 8 9 10
1 N :py 0.1381 -0.0000 1.0959
2 N :py 0.7235 -0.0000 -0.1947
3 N :py -2.8311 0.0000 -1.2182
4 N :py -0.1686 -0.0000 -0.4022
5 N :dyz 0.0380 0.0000 0.6683
6 N :dyz -0.0259 -0.0000 -2.2272
7 N :dyz 1.1535 0.0000 0.5134
8 N :fxxy -0.0038 -0.0252 0.0072
10 N :fyzz 0.0678 -0.0000 -0.1981
11 N :fxxy 0.4313 -0.0053 0.1056
12 N :fyyy 0.4313 0.0018 0.1056
13 N :fyzz -0.5468 -0.0000 -0.0070
14 N :g500 0.0184 0.4365 0.0718
15 N :g500 0.0184 -0.1455 0.0718
16 N :g500 -0.0030 0.0000 0.4193
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1612 0.2888 -0.1343 0.0000 0.2755 0.4767 1.8605
2 N :dxy -0.7169 -2.1417 1.0032 -0.0000 -1.1693 -1.5354 -5.6863
3 N :dxy 0.9044 0.5684 -0.5132 0.0000 0.1562 0.0451 0.6671
4 N :fxyz -0.0009 -0.0281 -0.0696 -0.0000 -0.1823 -0.8122 0.2136
5 N :fxyz 0.0123 0.3262 0.8119 0.0000 -0.0489 0.5157 -0.1418
6 N :g500 0.0658 0.1359 -0.0633 0.2043 0.0429 0.1752 0.5347
7 N :g500 0.0658 0.1359 -0.0633 -0.2043 0.0429 0.1752 0.5347
8 N :g500 0.0666 0.1479 -0.0472 0.0000 0.5860 -0.0002 0.5258
Orbital 8
1 N :dxy -3.0437
2 N :dxy 16.7715
3 N :dxy -1.1255
4 N :fxyz -0.0271
5 N :fxyz 0.0162
6 N :g500 -1.8287
7 N :g500 -1.8287
8 N :g500 -1.7856
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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.3186418915696976
Iter. 1: Coupled cluster CC2 energy : -109.3154868091107517
Iter. 2: Coupled cluster CC2 energy : -109.3530051093911197
Iter. 3: Coupled cluster CC2 energy : -109.3657829185718100
Iter. 4: Coupled cluster CC2 energy : -109.3660946762362585
Iter. 5: Coupled cluster CC2 energy : -109.3661911763632020
Iter. 6: Coupled cluster CC2 energy : -109.3662017766635870
Iter. 7: Coupled cluster CC2 energy : -109.3662146396845003
Iter. 8: Coupled cluster CC2 energy : -109.3662178651615449
Iter. 9: Coupled cluster CC2 energy : -109.3662163532009544
Iter. 10: Coupled cluster CC2 energy : -109.3662166547340888
Iter. 11: Coupled cluster CC2 energy : -109.3662164481520733
Iter. 12: Coupled cluster CC2 energy : -109.3662164486524517
CC2 energy converged to within 0.10D-07 is -109.366216448652
Final 2-norm of the CC vector function: 2.39478750D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6393106390
Total MP2 energy: -109.3186418916
Total CC2 energy: -109.3662164487
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5408339901 14.7168414973
2 0.6157933370 16.7565890859
3 0.6350472424 17.2805145057
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.825382458593495
@@ 1 2 -108.750423111696165
@@ 1 3 -108.731169206204484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9465 %
Double Excitation Contribution : 8.0535 %
||T1||/||T2|| : 3.3789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.936430 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | 0.062901 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | 0.062901 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.066776 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117472 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191777
Printed all double excitations greater than 0.056758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5240 %
Double Excitation Contribution : 15.4760 %
||T1||/||T2|| : 2.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.879245 |
| 5 5 | 2 2 | 141 | | 0.189754 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.088593 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | 0.091392 |
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.111754 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.181111 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.111754 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.181111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.183874
Printed all double excitations greater than 0.078679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4222 %
Double Excitation Contribution : 11.5778 %
||T1||/||T2|| : 2.7635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.655834 |
| 3 3 | 1 1 | 97 | | 0.655834 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.171395 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.101898 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.171395 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.101898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.188066
Printed all double excitations greater than 0.068052
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5202462648 14.1566209955
2 0.5731769698 15.5969387453
3 0.6276104215 17.0781483129
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.845970183844969
@@ 1 2 -108.793039478861871
@@ 1 3 -108.738606027177568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9719 %
Double Excitation Contribution (+/-): 1.1154 % / 1.9127 %
||T1||/||T2|| : 5.6590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.940866 |
| 5 5 | 1 2 | 140 | | -0.200321 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.036927 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.043919 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.043919 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057141 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7489 %
Double Excitation Contribution (+/-): 1.5663 % / 2.6848 %
||T1||/||T2|| : 4.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.197518 |
| 5 5 | 1 2 | 140 | | 0.863259 |
| 5 5 | 2 2 | 141 | | 0.276436 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.053652 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.060677 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.069328 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.053652 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.060677 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.069328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3921 %
Double Excitation Contribution (+/-): 2.3637 % / 1.2442 %
||T1||/||T2|| : 5.1688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.652572 |
| 3 3 | 1 1 | 97 | | 0.652572 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.129136 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.038068 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.038068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037989
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4491538217 12.2220972112
2 0.5730476724 15.5934203838
3 0.6279795220 17.0881920479
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.917062626970676
@@ 2 2 -108.793168776269326
@@ 2 3 -108.738236926697212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1410 %
Double Excitation Contribution : 20.8590 %
||T1||/||T2|| : 1.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.855262 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.098955 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.154770 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.253350 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.208817 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.115974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.177922
Printed all double excitations greater than 0.091343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2547 %
Double Excitation Contribution : 4.7453 %
||T1||/||T2|| : 4.4803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.969715 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069956 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050480 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.044409 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.073395 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | 0.069093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0718 %
Double Excitation Contribution : 7.9282 %
||T1||/||T2|| : 3.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.906546 |
| 6 5 | 1 2 | 97 | | 0.270600 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.077987 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.088617 |
| 6 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.057089 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.097892 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.095041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191908
Printed all double excitations greater than 0.056314
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3908208398 10.6347760301
2 0.5560171872 15.1299973088
3 0.6180358448 16.8176108281
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.975395608812789
@@ 2 2 -108.810199261432899
@@ 2 3 -108.748180603862750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3537 %
Double Excitation Contribution (+/-): 1.1747 % / 3.4715 %
||T1||/||T2|| : 4.5302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.959843 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.046677 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.075761 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.073826 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.094453 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.060286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5202 %
Double Excitation Contribution (+/-): 0.4713 % / 1.0085 %
||T1||/||T2|| : 8.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.968348 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | -0.024589 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | -0.030394 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | 0.030375 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | -0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4964 %
Double Excitation Contribution (+/-): 1.0548 % / 2.4488 %
||T1||/||T2|| : 5.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937339 |
+-----------------------------------------------------------------------------+
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.039108 |
| 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.038411 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.063986 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.044380 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.045175 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.045312 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.048470 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.050404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.196465
Printed all double excitations greater than 0.037436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4491538217 12.2220972112
2 0.5730476724 15.5934203838
3 0.6279795220 17.0881920479
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.917062626970676
@@ 3 2 -108.793168776269326
@@ 3 3 -108.738236926697297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1410 %
Double Excitation Contribution : 20.8590 %
||T1||/||T2|| : 1.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.855262 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.098955 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208817 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.115974 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.253350 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.154770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.177922
Printed all double excitations greater than 0.091343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2547 %
Double Excitation Contribution : 4.7453 %
||T1||/||T2|| : 4.4803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.969715 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050480 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069956 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.044409 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | 0.069093 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.073395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0718 %
Double Excitation Contribution : 7.9282 %
||T1||/||T2|| : 3.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.906546 |
| 7 5 | 1 2 | 97 | | 0.270600 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.088617 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.077987 |
| 7 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.057089 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.095041 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.097892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191908
Printed all double excitations greater than 0.056314
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3908208398 10.6347760301
2 0.5560171872 15.1299973088
3 0.6180358448 16.8176108281
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.975395608812775
@@ 3 2 -108.810199261432899
@@ 3 3 -108.748180603862821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3537 %
Double Excitation Contribution (+/-): 1.1747 % / 3.4715 %
||T1||/||T2|| : 4.5302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.959843 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.046677 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.094453 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.060286 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.075761 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.073826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5202 %
Double Excitation Contribution (+/-): 0.4713 % / 1.0085 %
||T1||/||T2|| : 8.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.968348 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | -0.024589 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | -0.032385 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | -0.030394 |
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | -0.030375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4964 %
Double Excitation Contribution (+/-): 1.0548 % / 2.4488 %
||T1||/||T2|| : 5.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937339 |
+-----------------------------------------------------------------------------+
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.039108 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.045312 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.045175 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.063986 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.038411 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.050404 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.048470 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.044380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.196465
Printed all double excitations greater than 0.037436
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
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 0.6350472408 17.2805144618
2 0.6424037619 17.4806955837
3 0.8810721825 23.9751936761
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.731169207818908
@@ 4 2 -108.723812686725992
@@ 4 3 -108.485144266102807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2214 %
Double Excitation Contribution : 16.7786 %
||T1||/||T2|| : 2.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.636266 |
| 3 2 | 1 1 | 25 | | 0.636240 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.179191 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.153338 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.179197 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.153344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.182452
Printed all double excitations greater than 0.081923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6070 %
Double Excitation Contribution : 15.3930 %
||T1||/||T2|| : 2.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.641799 |
| 3 2 | 1 1 | 25 | | 0.641808 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.158490 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.158490 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.158487 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.158487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.183964
Printed all double excitations greater than 0.078468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3214 %
Double Excitation Contribution : 81.6786 %
||T1||/||T2|| : 0.4736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.181203 |
| 2 3 | 2 1 | 41 | | -0.236991 |
| 3 2 | 1 1 | 25 | | 0.181196 |
| 3 2 | 2 1 | 26 | | -0.236983 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.465199 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.433106 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.465208 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.433129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.085607
Printed all double excitations greater than 0.180752
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
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 0.6351946994 17.2845270143
2 0.6418709496 17.4661970238
3 0.8811737830 23.9779583647
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.731021749223601
@@ 4 2 -108.724345499013651
@@ 4 3 -108.485042665661922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8871 %
Double Excitation Contribution (+/-): 0.4862 % / 3.6266 %
||T1||/||T2|| : 4.8285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.683046 |
| 3 2 | 1 1 | 25 | | 0.683072 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.081952 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.068094 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.081947 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.068091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0826 %
Double Excitation Contribution (+/-): 0.5026 % / 4.4148 %
||T1||/||T2|| : 4.3973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.680360 |
| 3 2 | 1 1 | 25 | | 0.680366 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.098034 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.069699 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.098033 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.069697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195021
Printed all double excitations greater than 0.044350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7503 %
Double Excitation Contribution (+/-): 0.2093 % / 55.0404 %
||T1||/||T2|| : 0.9000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.261872 |
| 2 3 | 2 1 | 41 | | -0.382997 |
| 3 2 | 1 1 | 25 | | 0.261844 |
| 3 2 | 2 1 | 26 | | -0.382957 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.391998 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.345182 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.392037 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.345214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.133791
Printed all double excitations greater than 0.148660
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2722709318 7.4088689348
2 0.3523160523 9.5870074628
3 0.5006749931 13.6240596026
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.093945516836925
@@ 5 2 -109.013900396341100
@@ 5 3 -108.865541455515867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7780 %
Double Excitation Contribution : 3.2220 %
||T1||/||T2|| : 5.4806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.690360 |
| 7 3 | 1 1 | 101 | | -0.690360 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.045632 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.045632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.035900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8117 %
Double Excitation Contribution : 4.1883 %
||T1||/||T2|| : 4.7829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.582912 |
| 5 1 | 2 3 | 58 | | 0.261646 |
| 6 2 | 1 1 | 85 | | -0.517808 |
| 7 3 | 1 1 | 101 | | -0.517808 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.043520 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.061913 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.061913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195767
Printed all double excitations greater than 0.040930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1913 %
Double Excitation Contribution : 6.8087 %
||T1||/||T2|| : 3.6996
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 | | 0.199684 |
| 5 1 | 1 3 | 57 | | 0.833305 |
| 6 2 | 1 1 | 85 | | 0.269995 |
| 7 3 | 1 1 | 101 | | 0.269995 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070044 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076451 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.106338 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.106338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.193071
Printed all double excitations greater than 0.052187
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1550316311 4.2186252789
2 0.2012891881 5.4773574349
3 0.3668298746 9.9819486576
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.211184817538197
@@ 5 2 -109.164927260544033
@@ 5 3 -108.999386574044649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2791 %
Double Excitation Contribution (+/-): 0.2518 % / 0.4691 %
||T1||/||T2|| : 11.7349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.690467 |
| 7 3 | 1 1 | 101 | | 0.690467 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004203 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003416 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006739 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007027 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005530 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005476 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.006503 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004719 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006739 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.006503 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007027 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005530 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005476 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004719 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004203 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003416 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.007403 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008852 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.013373 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.007243 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008013 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003938 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.015634 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003938 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003934 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003937 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.012837 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.013373 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.011442 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007243 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008858 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008013 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003608 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.015634 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007403 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008852 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007912 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005812 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003584 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003584 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009058 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004350 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003520 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005965 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009058 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005965 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005801 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008343 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.006416 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005848 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.006185 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.007459 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004742 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005229 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009201 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006026 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006934 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003769 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003763 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003898 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009201 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006026 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009058 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005965 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009058 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004350 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003520 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005965 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005801 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009201 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006026 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.006185 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.007459 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004742 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006416 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005848 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005229 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006934 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003769 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003763 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003898 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006026 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008343 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009201 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.012837 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.011442 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008858 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003608 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007912 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005812 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003934 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.003396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2354 %
Double Excitation Contribution (+/-): 0.1910 % / 0.5736 %
||T1||/||T2|| : 11.3926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.695285 |
| 7 3 | 1 1 | 101 | | 0.695285 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003914 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006913 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.007436 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005698 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005735 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006850 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004849 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006913 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.006850 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007436 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005698 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005735 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004849 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003914 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007777 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.009003 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014495 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013389 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.009762 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.004270 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009446 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006804 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003698 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003745 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004606 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004803 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.016210 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003745 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003698 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004606 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004803 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.012945 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.014495 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008391 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013389 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.008052 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.009762 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.004270 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.016210 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007777 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009003 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009446 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006804 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008913 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004579 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003650 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005931 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005544 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009257 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006264 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006153 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.006220 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.007885 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004746 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.005096 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003625 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008904 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.005930 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008913 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004579 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003650 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005931 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005544 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.006220 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.007885 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004746 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003625 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006264 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006153 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005096 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.005930 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009257 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008904 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004985 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004268 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.003559 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.004108 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004959 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004383 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004985 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004268 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.012945 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.003559 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008391 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008052 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.004108 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004959 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.003498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4532 %
Double Excitation Contribution (+/-): 0.5120 % / 1.0348 %
||T1||/||T2|| : 7.9781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.910412 |
| 5 1 | 2 3 | 58 | | 0.359877 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043476 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043476 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035463 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024874
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2359364431 6.4201572023
2 0.4436162254 12.0714115510
3 0.6477734886 17.6268132782
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.130280005552066
@@ 6 2 -108.922600223257064
@@ 6 3 -108.718442960092503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5960 %
Double Excitation Contribution : 6.4040 %
||T1||/||T2|| : 3.8230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.954939 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.073191 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059644 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.106454 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.127850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193490
Printed all double excitations greater than 0.050612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0829 %
Double Excitation Contribution : 2.9171 %
||T1||/||T2|| : 5.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.925259 |
| 5 2 | 2 1 | 50 | | 0.307407 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.036921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9495 %
Double Excitation Contribution : 7.0505 %
||T1||/||T2|| : 3.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.271700 |
| 5 2 | 2 1 | 50 | | 0.917702 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 28 8 1 3 | 28 38 | 6318 | 0.056352 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.105362 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | 0.063974 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.117281 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.062911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192821
Printed all double excitations greater than 0.053106
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019272281 5.4947193860
2 0.4004489448 10.8967700925
3 0.6410160511 17.4429340511
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.164289220564172
@@ 6 2 -108.965767503888301
@@ 6 3 -108.725200397556122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2280 %
Double Excitation Contribution (+/-): 0.5530 % / 1.2190 %
||T1||/||T2|| : 7.4454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.975886 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.027872 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052072 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.040906 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.040910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.026623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1895 %
Double Excitation Contribution (+/-): 0.1950 % / 0.6155 %
||T1||/||T2|| : 11.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.916688 |
| 5 2 | 2 1 | 50 | | 0.344121 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004827 |
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.014501 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004106 |
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | -0.004819 |
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.009559 |
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | -0.006240 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.005214 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011009 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.006279 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.007171 |
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004024 |
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.005286 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007617 |
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | 0.004569 |
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | 0.005492 |
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.004035 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007617 |
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004035 |
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | 0.004905 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009719 |
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | -0.007099 |
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003849 |
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.003784 |
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | 0.004467 |
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.003672 |
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.004709 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007322 |
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | -0.003667 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.003658 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.003727 |
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003607 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.006467 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.008229 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.014030 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.014306 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | -0.009791 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | -0.012031 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.004402 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.003906 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.010161 |
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | 0.006145 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.008161 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.006984 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.014085 |
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | -0.010128 |
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.004272 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.016409 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.003986 |
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004025 |
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | 0.004005 |
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.003771 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.004704 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.005224 |
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | 0.004568 |
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | 0.003706 |
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | -0.004270 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004022 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010417 |
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | 0.004349 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.005473 |
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | -0.004464 |
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.004213 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | 0.003881 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | -0.005256 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.003972 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.008065 |
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.007449 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.005227 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005152 |
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | 0.006960 |
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | -0.006127 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.005075 |
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.003960 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.004023 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.011723 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003971 |
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004694 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | -0.005072 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004626 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004284 |
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | 0.006314 |
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | -0.003977 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.009097 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | -0.005241 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007312 |
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.003970 |
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003645 |
| 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | 0.003827 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005262 |
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.003957 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | 0.004893 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.008251 |
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | 0.007152 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.003638 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003650 |
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.003983 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004965 |
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.005498 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004965 |
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | -0.004051 |
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.007616 |
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | -0.004332 |
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004694 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004463 |
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004408 |
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004589 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.006449 |
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | 0.005099 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010027 |
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004329 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | 0.004105 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007224 |
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | -0.003726 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.005835 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003779 |
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.003601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5621 %
Double Excitation Contribution (+/-): 0.7394 % / 1.6985 %
||T1||/||T2|| : 6.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.336179 |
| 5 2 | 2 1 | 50 | | 0.889284 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.046527 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.052389 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.031689 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.031311 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.046166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031227
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2359364431 6.4201572023
2 0.4436162254 12.0714115510
3 0.6477734886 17.6268132782
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.130280005552066
@@ 7 2 -108.922600223257064
@@ 7 3 -108.718442960092503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5960 %
Double Excitation Contribution : 6.4040 %
||T1||/||T2|| : 3.8230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.954939 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.073191 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059644 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.127850 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.106454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193490
Printed all double excitations greater than 0.050612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0829 %
Double Excitation Contribution : 2.9171 %
||T1||/||T2|| : 5.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.925259 |
| 5 3 | 2 1 | 58 | | 0.307407 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.036921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9495 %
Double Excitation Contribution : 7.0505 %
||T1||/||T2|| : 3.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.271700 |
| 5 3 | 2 1 | 58 | | 0.917702 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 8 8 2 3 | 36 38 | 6326 | 0.056352 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.117281 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.062911 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.105362 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | 0.063974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192821
Printed all double excitations greater than 0.053106
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019272281 5.4947193860
2 0.4004489448 10.8967700925
3 0.6410160511 17.4429340511
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.164289220564172
@@ 7 2 -108.965767503888301
@@ 7 3 -108.725200397556122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2280 %
Double Excitation Contribution (+/-): 0.5530 % / 1.2190 %
||T1||/||T2|| : 7.4454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.975886 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.027872 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.040906 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.040910 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.026623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1895 %
Double Excitation Contribution (+/-): 0.1950 % / 0.6155 %
||T1||/||T2|| : 11.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.916688 |
| 5 3 | 2 1 | 58 | | 0.344121 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004827 |
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.014501 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004106 |
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | -0.004819 |
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.009559 |
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | -0.006240 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.005214 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011009 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.006279 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.007171 |
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004024 |
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.005286 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007617 |
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004035 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007617 |
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | 0.004569 |
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | 0.005492 |
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | -0.004035 |
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | 0.004905 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009719 |
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | -0.007099 |
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003849 |
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.003784 |
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.005224 |
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | 0.004568 |
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | 0.006145 |
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003607 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.006984 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.014085 |
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | -0.010128 |
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.004272 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.016409 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.003986 |
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004025 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.008161 |
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | 0.004005 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.003658 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.008229 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.014306 |
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | -0.012031 |
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.003906 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.005835 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.010161 |
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | 0.004467 |
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.003672 |
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.004709 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007322 |
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | -0.003667 |
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | 0.003706 |
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | -0.004051 |
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004694 |
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004463 |
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | -0.004270 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004022 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010417 |
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | 0.004349 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.011723 |
| 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | 0.003827 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004965 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003971 |
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004694 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | -0.005072 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004626 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004284 |
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.007449 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.005227 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005152 |
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | 0.006960 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.007616 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.009097 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | 0.004332 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | -0.005241 |
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | 0.006314 |
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | -0.003977 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007312 |
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.003970 |
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.003957 |
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003645 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005262 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.003638 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003650 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | 0.004893 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.008251 |
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | 0.007152 |
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | -0.006127 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004408 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.005075 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004965 |
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.005498 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.005473 |
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | -0.004464 |
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.004213 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | 0.003881 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | -0.005256 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.003972 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.008065 |
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.003983 |
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.003960 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.004023 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003779 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.006449 |
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.003771 |
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.004704 |
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | -0.003726 |
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | 0.005099 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010027 |
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004329 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | 0.004105 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007224 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.003727 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003607 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004589 |
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.006467 |
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.014030 |
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | 0.009791 |
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.004402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.003601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5621 %
Double Excitation Contribution (+/-): 0.7394 % / 1.6985 %
||T1||/||T2|| : 6.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.336179 |
| 5 3 | 2 1 | 58 | | 0.889284 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.046166 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.052389 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.031311 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.046527 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.031689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031227
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2427766534 6.6062887920
2 0.2722710274 7.4088715348
3 0.7513311226 20.4447598471
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.123439795285805
@@ 8 2 -109.093945421291096
@@ 8 3 -108.614885326009372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3119 %
Double Excitation Contribution : 2.6881 %
||T1||/||T2|| : 6.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690873 |
| 7 2 | 1 1 | 25 | | -0.690868 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.033287 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.033287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7781 %
Double Excitation Contribution : 3.2219 %
||T1||/||T2|| : 5.4806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690359 |
| 7 2 | 1 1 | 25 | | 0.690361 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.045631 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.045631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.035900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0821 %
Double Excitation Contribution : 6.9179 %
||T1||/||T2|| : 3.6682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.673943 |
| 7 2 | 2 1 | 26 | | 0.673954 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.075167 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.086903 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.086915 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.075154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192958
Printed all double excitations greater than 0.052604
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2012874899 5.4773112245
2 0.2399480163 6.5293176615
3 0.7483909345 20.3647532587
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.164928958747339
@@ 8 2 -109.126268432369116
@@ 8 3 -108.617825514125585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2354 %
Double Excitation Contribution (+/-): 0.1910 % / 0.5736 %
||T1||/||T2|| : 11.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695295 |
| 7 2 | 1 1 | 25 | | 0.695277 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006915 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.006850 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004850 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006914 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.006850 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004850 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003914 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.007436 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005698 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005736 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003914 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.007436 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005698 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005736 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004320 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005579 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004317 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.014025 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.009852 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008725 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.016677 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.011315 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.010041 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003935 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.012945 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.016675 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.008391 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.011315 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008053 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.010041 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003935 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.014028 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009852 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008725 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005579 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004316 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004320 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008914 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005931 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004580 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003650 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005544 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009258 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.006264 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.006153 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.006222 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.007884 |
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.004747 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003625 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.005097 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004959 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008905 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005930 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004579 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003650 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008914 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005931 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.005544 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008905 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.006220 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.007885 |
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.004747 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.006264 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.006153 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.005097 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003625 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005930 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009258 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004959 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004985 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004267 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004108 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003728 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005264 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.003745 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004383 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004985 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004268 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004383 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.012946 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.008391 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.008053 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004108 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005264 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003728 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.003745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.003498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0030 %
Double Excitation Contribution (+/-): 0.2285 % / 0.7685 %
||T1||/||T2|| : 9.9649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.696692 |
| 7 2 | 1 1 | 25 | | 0.696696 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.022645 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.022645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0497 %
Double Excitation Contribution (+/-): 0.4439 % / 1.5064 %
||T1||/||T2|| : 7.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.688492 |
| 7 2 | 2 1 | 26 | | 0.688542 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.033255 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.039066 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.039079 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.033244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027931
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3662164486524517
Iter. 1: Coupled cluster CCSD energy : -109.0808915596127378
Iter. 2: Coupled cluster CCSD energy : -109.1974084696389582
Iter. 3: Coupled cluster CCSD energy : -109.2028731518438747
Iter. 4: Coupled cluster CCSD energy : -109.2100618840533599
Iter. 5: Coupled cluster CCSD energy : -109.2127319974269000
Iter. 6: Coupled cluster CCSD energy : -109.2135112528149961
Iter. 7: Coupled cluster CCSD energy : -109.2137325469705189
Iter. 8: Coupled cluster CCSD energy : -109.2138225117084858
Iter. 9: Coupled cluster CCSD energy : -109.2138305468646138
Iter. 10: Coupled cluster CCSD energy : -109.2138251028384417
Iter. 11: Coupled cluster CCSD energy : -109.2138302090377806
Iter. 12: Coupled cluster CCSD energy : -109.2138282764495756
Iter. 13: Coupled cluster CCSD energy : -109.2138287272886288
Iter. 14: Coupled cluster CCSD energy : -109.2138287810720527
Iter. 15: Coupled cluster CCSD energy : -109.2138289073897397
Iter. 16: Coupled cluster CCSD energy : -109.2138289823248840
Iter. 17: Coupled cluster CCSD energy : -109.2138289971348399
Iter. 18: Coupled cluster CCSD energy : -109.2138289881235949
CCSD energy converged to within 0.10D-07 is -109.213828988124
Final 2-norm of the CC vector function: 2.12943279D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6393106390
Total RSTAR energy: -109.3662164487
Total CCSD energy: -109.2138289881
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2928719243 7.9694504572
2 0.4246445947 11.5551672204
3 0.4319711108 11.7545318631
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.920957063795200
@@ 1 2 -108.789184393375209
@@ 1 3 -108.781857877340926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2812 %
Double Excitation Contribution : 98.7188 %
||T1||/||T2|| : 0.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.067150 |
| 2 2 | 2 1 | 83 | | -0.026725 |
| 3 3 | 1 1 | 97 | | -0.067150 |
| 3 3 | 2 1 | 98 | | -0.026725 |
| 5 5 | 1 2 | 140 | | -0.028900 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.390644 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.390644 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.746141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.022638
Printed all double excitations greater than 0.198715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9562 %
Double Excitation Contribution : 88.0438 %
||T1||/||T2|| : 0.3685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.225296 |
| 2 2 | 2 1 | 83 | | 0.072816 |
| 3 3 | 1 1 | 97 | | -0.225296 |
| 3 3 | 2 1 | 98 | | -0.072816 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.585388 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.585388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8930
Printed all single excitations greater than 0.069155
Printed all double excitations greater than 0.187663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0533 %
Double Excitation Contribution : 99.9467 %
||T1||/||T2|| : 0.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010792 |
| 2 2 | 2 1 | 83 | | 0.005038 |
| 2 2 | 5 1 | 86 | | -0.009362 |
| 3 3 | 1 1 | 97 | | -0.010792 |
| 3 3 | 2 1 | 98 | | -0.005038 |
| 3 3 | 5 1 | 101 | | 0.009362 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.675050 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.675050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.004616
Printed all double excitations greater than 0.199947
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4805852932 13.0773910589
2 0.5213804306 14.1874832156
3 0.5259203126 14.3110196912
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.733243694925861
@@ 1 2 -108.692448557561349
@@ 1 3 -108.687908675477573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5170 %
Double Excitation Contribution (+/-): 67.2685 % / 17.2146 %
||T1||/||T2|| : 0.4286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.196327 |
| 3 3 | 1 1 | 97 | | 0.196327 |
| 5 5 | 1 2 | 140 | | -0.228442 |
| 5 5 | 2 2 | 141 | | -0.092646 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.192209 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.243747 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.192209 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.243747 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.752816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.078783
Printed all double excitations greater than 0.183829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9680 %
Double Excitation Contribution (+/-): 0.9740 % / 60.0579 %
||T1||/||T2|| : 0.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.347768 |
| 5 5 | 1 2 | 140 | | 0.473596 |
| 5 5 | 2 2 | 141 | | 0.149494 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.490420 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.204662 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.490420 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.204662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.124849
Printed all double excitations greater than 0.156246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1193 %
Double Excitation Contribution (+/-): 0.4229 % / 1.4578 %
||T1||/||T2|| : 7.2229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943873 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.034198 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.034989 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.034989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027428
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3784685465 10.2986530293
2 0.4808376206 13.0842572354
3 0.5056870926 13.7604457681
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.835360441657684
@@ 2 2 -108.732991367571586
@@ 2 3 -108.708141895474697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.4271 %
Double Excitation Contribution : 69.5729 %
||T1||/||T2|| : 0.6613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.530671 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.624733 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.182991 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.460042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.110321
Printed all double excitations greater than 0.166821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3820 %
Double Excitation Contribution : 72.6180 %
||T1||/||T2|| : 0.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.121110 |
| 6 5 | 1 2 | 97 | | 0.498759 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.651793 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.427180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.104656
Printed all double excitations greater than 0.170432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.6119 %
Double Excitation Contribution : 56.3881 %
||T1||/||T2|| : 0.8794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.643545 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.228872 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.177702 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.393923 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.423060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.132079
Printed all double excitations greater than 0.150184
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3613957414 9.8340783717
2 0.3696167739 10.0577840462
3 0.4295927066 11.6898121919
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.852433246700514
@@ 2 2 -108.844212214180644
@@ 2 3 -108.784236281568141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4245 %
Double Excitation Contribution (+/-): 6.2929 % / 84.2826 %
||T1||/||T2|| : 0.3226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.141615 |
| 6 5 | 1 2 | 97 | | -0.255914 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.567323 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.239136 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.061399
Printed all double excitations greater than 0.190342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9806 %
Double Excitation Contribution (+/-): 3.1288 % / 12.8906 %
||T1||/||T2|| : 2.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.897568 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.262849 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.168891 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.193600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.183282
Printed all double excitations greater than 0.080049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.7649 %
Double Excitation Contribution (+/-): 27.2572 % / 28.9778 %
||T1||/||T2|| : 0.8822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.644059 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.508473 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.403888 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.297119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.132310
Printed all double excitations greater than 0.149980
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3784685465 10.2986530293
2 0.4808376206 13.0842572354
3 0.5056870926 13.7604457681
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.835360441657684
@@ 3 2 -108.732991367571586
@@ 3 3 -108.708141895474682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.4271 %
Double Excitation Contribution : 69.5729 %
||T1||/||T2|| : 0.6613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.530671 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.182991 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.624733 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.460042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.110321
Printed all double excitations greater than 0.166821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3820 %
Double Excitation Contribution : 72.6180 %
||T1||/||T2|| : 0.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.121110 |
| 7 5 | 1 2 | 97 | | 0.498759 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.427180 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.651793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.104656
Printed all double excitations greater than 0.170432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.6119 %
Double Excitation Contribution : 56.3881 %
||T1||/||T2|| : 0.8794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.643545 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.393923 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.177702 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.228872 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.423060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.132079
Printed all double excitations greater than 0.150184
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3613957414 9.8340783717
2 0.3696167739 10.0577840462
3 0.4295927066 11.6898121919
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.852433246700514
@@ 3 2 -108.844212214180644
@@ 3 3 -108.784236281568141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4245 %
Double Excitation Contribution (+/-): 6.2929 % / 84.2826 %
||T1||/||T2|| : 0.3226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.141615 |
| 7 5 | 1 2 | 97 | | -0.255914 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.567323 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.239136 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.061399
Printed all double excitations greater than 0.190342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9806 %
Double Excitation Contribution (+/-): 3.1288 % / 12.8906 %
||T1||/||T2|| : 2.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.897568 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.193600 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.262849 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.168891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.183282
Printed all double excitations greater than 0.080049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.7649 %
Double Excitation Contribution (+/-): 27.2572 % / 28.9778 %
||T1||/||T2|| : 0.8822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.644059 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.403888 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.508473 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.297119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.132310
Printed all double excitations greater than 0.149980
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3537113384 9.6249751299
2 0.4246444195 11.5551624504
3 0.4319709275 11.7545268745
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.860117649678074
@@ 4 2 -108.789184568669000
@@ 4 3 -108.781858060668910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | -0.011727 |
| 2 3 | 11 1 | 50 | | 0.003563 |
| 3 2 | 5 1 | 29 | | 0.011727 |
| 3 2 | 11 1 | 35 | | -0.003563 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.490217 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.490218 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.490219 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.490217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.003473
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8827 %
Double Excitation Contribution : 93.1173 %
||T1||/||T2|| : 0.2719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.170938 |
| 2 3 | 2 1 | 41 | | -0.055247 |
| 3 2 | 1 1 | 25 | | -0.170938 |
| 3 2 | 2 1 | 26 | | -0.055247 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.519298 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.368998 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.519296 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.368999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.052470
Printed all double excitations greater than 0.192995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution : 99.9726 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.007746 |
| 2 3 | 2 1 | 41 | | 0.003614 |
| 2 3 | 5 1 | 44 | | 0.006721 |
| 3 2 | 1 1 | 25 | | 0.007746 |
| 3 2 | 2 1 | 26 | | 0.003614 |
| 3 2 | 5 1 | 29 | | 0.006721 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.410844 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.558338 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.410845 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.558339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.003313
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2917465770 7.9388281996
2 0.3514267496 9.5628083045
3 0.4476025657 12.1798853886
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.922082411088880
@@ 4 2 -108.862402238543069
@@ 4 3 -108.766226422424495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3021 %
Double Excitation Contribution (+/-): 0.0745 % / 99.6235 %
||T1||/||T2|| : 0.0550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.033676 |
| 2 3 | 5 1 | 44 | | 0.011429 |
| 3 2 | 1 1 | 25 | | -0.033676 |
| 3 2 | 5 1 | 29 | | 0.011429 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488686 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.482831 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488686 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.482831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.010993
Printed all double excitations greater than 0.199698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2214 %
Double Excitation Contribution (+/-): 0.1722 % / 98.6065 %
||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 3 | 1 1 | 40 | | -0.072626 |
| 3 2 | 1 1 | 25 | | 0.072626 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.495161 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.473644 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.495161 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.473644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.022103
Printed all double excitations greater than 0.198775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4178 %
Double Excitation Contribution (+/-): 7.4958 % / 76.0864 %
||T1||/||T2|| : 0.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.264655 |
| 2 3 | 2 1 | 41 | | -0.086178 |
| 3 2 | 1 1 | 25 | | 0.264655 |
| 3 2 | 2 1 | 26 | | 0.086178 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.248282 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.381038 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.404683 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.381038 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.404683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
Printed all single excitations greater than 0.081038
Printed all double excitations greater than 0.182847
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1879301112 5.1138384603
2 0.3043876494 8.2828092774
3 0.5406369196 14.7114789361
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.025898876930228
@@ 5 2 -108.909441338694720
@@ 5 3 -108.673192068567886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0747 %
Double Excitation Contribution : 4.9253 %
||T1||/||T2|| : 4.3935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.682786 |
| 7 3 | 1 1 | 101 | | -0.682786 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.050098 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.070285 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.070285 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.050098 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058614 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.058614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195012
Printed all double excitations greater than 0.044386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3790 %
Double Excitation Contribution : 4.6210 %
||T1||/||T2|| : 4.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.610005 |
| 5 1 | 2 3 | 58 | | 0.301442 |
| 6 2 | 1 1 | 85 | | -0.487324 |
| 7 3 | 1 1 | 101 | | -0.487324 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.043606 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.043011 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.043011 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.046358 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.046358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9427 %
Double Excitation Contribution : 6.0573 %
||T1||/||T2|| : 3.9381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.734512 |
| 5 1 | 2 3 | 58 | | -0.337537 |
| 6 2 | 1 1 | 85 | | 0.307776 |
| 7 3 | 1 1 | 101 | | 0.307776 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.051228 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.051641 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.061645 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.069644 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.069644 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.058181 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.058181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049223
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0448855207 1.2213971484
2 0.1117654045 3.0412913626
3 0.3166665378 8.6169348260
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.168943467452650
@@ 5 2 -109.102063583645659
@@ 5 3 -108.897162450343870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4127 %
Double Excitation Contribution (+/-): 0.1712 % / 0.4161 %
||T1||/||T2|| : 13.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.690449 |
| 7 3 | 1 1 | 101 | | 0.690449 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004334 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003641 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005095 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005886 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004883 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004657 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005631 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003418 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005095 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005631 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005886 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004883 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004657 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003418 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004334 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003641 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003265 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004703 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003529 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004485 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006829 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003106 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003529 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004485 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003106 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003502 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003396 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.008157 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004703 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008405 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005798 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006829 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003265 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006653 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004721 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003162 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003162 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003579 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010346 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005161 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003932 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006459 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010346 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006459 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004046 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003759 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003690 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003340 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003089 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006878 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003586 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004046 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003475 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012218 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003327 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004541 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004778 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003920 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005914 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003287 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004040 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010530 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003077 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006397 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003085 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006642 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003343 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003591 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003471 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010530 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006397 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003085 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003701 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003214 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003579 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010346 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006459 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010346 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005161 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003932 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006459 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003759 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003690 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003340 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003089 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006878 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004046 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003586 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004046 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003475 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010530 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006397 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003085 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003920 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005914 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003287 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004541 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004778 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004040 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006642 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003343 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003591 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003471 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006397 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003085 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012218 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003327 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010530 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003077 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003701 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003214 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008157 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008405 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005798 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006653 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004721 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003502 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.003065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2920 %
Double Excitation Contribution (+/-): 0.0920 % / 0.6159 %
||T1||/||T2|| : 11.8427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.695096 |
| 7 3 | 1 1 | 101 | | 0.695096 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.018162 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.018162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8958 %
Double Excitation Contribution (+/-): 0.1883 % / 0.9158 %
||T1||/||T2|| : 9.4640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.890030 |
| 5 1 | 2 3 | 58 | | 0.405892 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030377 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021016
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1902521481 5.1770242997
2 0.3642415520 9.9115168178
3 0.5936764905 16.1547590782
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.023576839986404
@@ 6 2 -108.849587436084121
@@ 6 3 -108.620152497668897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6268 %
Double Excitation Contribution : 5.3732 %
||T1||/||T2|| : 4.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.961827 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056626 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.066913 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.115086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9803 %
Double Excitation Contribution : 4.0197 %
||T1||/||T2|| : 4.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.904062 |
| 5 2 | 2 1 | 50 | | 0.346575 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.052887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4712 %
Double Excitation Contribution : 36.5288 %
||T1||/||T2|| : 1.3182
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 | 50 | | 0.475261 |
| 6 1 | 1 2 | 17 | | -0.605508 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.150394 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.130801 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.416356 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.269846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.159338
Printed all double excitations greater than 0.120878
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468967752 3.9972645903
2 0.3176350094 8.6432882803
3 0.6002841454 16.3345625165
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.066932212882989
@@ 6 2 -108.896193978686298
@@ 6 3 -108.613544842691780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7991 %
Double Excitation Contribution (+/-): 0.1725 % / 1.0285 %
||T1||/||T2|| : 9.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.978689 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039805 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.025166 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0695 %
Double Excitation Contribution (+/-): 0.1253 % / 0.8052 %
||T1||/||T2|| : 10.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.902586 |
| 5 2 | 2 1 | 50 | | 0.377628 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5087 %
Double Excitation Contribution (+/-): 0.3320 % / 5.1593 %
||T1||/||T2|| : 4.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.351742 |
| 5 2 | 2 1 | 50 | | 0.763304 |
| 6 1 | 1 2 | 17 | | -0.465643 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.066722 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.051302 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.071716 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.140186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046867
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1902521481 5.1770242997
2 0.3642415520 9.9115168178
3 0.5936764905 16.1547590782
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.023576839986390
@@ 7 2 -108.849587436084121
@@ 7 3 -108.620152497668897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6268 %
Double Excitation Contribution : 5.3732 %
||T1||/||T2|| : 4.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.961827 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056626 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.115086 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.066913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9803 %
Double Excitation Contribution : 4.0197 %
||T1||/||T2|| : 4.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.904062 |
| 5 3 | 2 1 | 58 | | 0.346575 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.052887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4712 %
Double Excitation Contribution : 36.5288 %
||T1||/||T2|| : 1.3182
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 | 58 | | 0.475261 |
| 7 1 | 1 2 | 17 | | -0.605508 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.130801 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.416356 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.150394 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.269846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.159338
Printed all double excitations greater than 0.120878
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468967752 3.9972645903
2 0.3176350094 8.6432882803
3 0.6002841454 16.3345625165
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.066932212882989
@@ 7 2 -108.896193978686298
@@ 7 3 -108.613544842691780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7991 %
Double Excitation Contribution (+/-): 0.1725 % / 1.0285 %
||T1||/||T2|| : 9.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.978689 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.025166 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027706 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0695 %
Double Excitation Contribution (+/-): 0.1253 % / 0.8052 %
||T1||/||T2|| : 10.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.902586 |
| 5 3 | 2 1 | 58 | | 0.377628 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5087 %
Double Excitation Contribution (+/-): 0.3320 % / 5.1593 %
||T1||/||T2|| : 4.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.351742 |
| 5 3 | 2 1 | 58 | | 0.763304 |
| 7 1 | 1 2 | 17 | | -0.465643 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.051302 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.071716 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.066722 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.140186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046867
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648985010 4.4871164676
2 0.1879303738 5.1138456060
3 0.6978996838 18.9908164347
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.048930487077641
@@ 8 2 -109.025898614331084
@@ 8 3 -108.515929304366324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5970 %
Double Excitation Contribution : 3.4030 %
||T1||/||T2|| : 5.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.687468 |
| 7 2 | 1 1 | 25 | | -0.687468 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.009565 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.010638 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.009565 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.010638 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.008023 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.011711 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.009057 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.009294 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.008023 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.011711 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.009057 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.009294 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.012710 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007840 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010597 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007565 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010821 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.036652 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.019244 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.018224 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010685 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.029098 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.023625 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.017985 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010685 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011719 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007450 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010821 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.029098 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.023625 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.017985 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010685 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.036652 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.019244 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.018224 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010685 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011719 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007450 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010597 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007565 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.012710 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007840 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020917 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012872 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020917 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012872 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012997 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007440 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007440 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008686 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008686 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021456 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021456 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012919 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.012919 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020917 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012872 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020917 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012872 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007440 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012997 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007440 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021456 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008686 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008686 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.012919 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012919 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021456 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010821 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.027324 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.017147 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.013678 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010685 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013383 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008222 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015496 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008253 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008498 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011719 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007450 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.019770 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.021528 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.013439 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010685 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010821 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.019770 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.021528 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.013439 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010685 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011719 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.027324 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.017147 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.013678 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010685 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007450 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015496 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008498 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013383 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008222 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.007379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0747 %
Double Excitation Contribution : 4.9253 %
||T1||/||T2|| : 4.3935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.682786 |
| 7 2 | 1 1 | 25 | | 0.682786 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.058615 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.058615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195012
Printed all double excitations greater than 0.044386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7941 %
Double Excitation Contribution : 14.2059 %
||T1||/||T2|| : 2.4575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.644755 |
| 7 2 | 2 1 | 26 | | 0.644761 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.113490 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.104283 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.104283 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.113489 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.136437 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.088907 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.088907 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.136437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.185250
Printed all double excitations greater than 0.075382
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1117650073 3.0412805538
2 0.1507926535 4.1032768312
3 0.6994380880 19.0326785440
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.102063980862738
@@ 8 2 -109.063036334594813
@@ 8 3 -108.514390900109163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2920 %
Double Excitation Contribution (+/-): 0.0920 % / 0.6160 %
||T1||/||T2|| : 11.8426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695094 |
| 7 2 | 1 1 | 25 | | 0.695094 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005556 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005664 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003661 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005556 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005664 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003661 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004370 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006511 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004847 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004992 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003721 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004370 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003721 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006511 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004847 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004992 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005531 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003753 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008917 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007046 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005440 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014984 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008821 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008084 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014984 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008821 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008084 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008917 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007046 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005440 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005531 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003753 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003634 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010587 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006508 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005245 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004010 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003595 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006530 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003455 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003860 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003453 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012622 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.003500 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004605 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005795 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004193 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003453 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003528 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004827 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003421 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010500 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006359 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003593 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003634 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005245 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004010 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010587 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006508 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003455 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003595 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006530 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003860 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003453 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010500 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005795 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.003500 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004605 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003453 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004193 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003421 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003528 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006359 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012622 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004827 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003593 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005118 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005288 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003540 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010363 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006400 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005289 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005649 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004077 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006908 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004148 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003924 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005770 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003702 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003373 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006547 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003524 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005118 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005288 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003540 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006547 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005770 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010363 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.006400 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005289 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005649 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003702 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003373 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006908 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003924 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003524 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004077 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8686 %
Double Excitation Contribution (+/-): 0.1078 % / 1.0236 %
||T1||/||T2|| : 9.3478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.695343 |
| 7 2 | 1 1 | 25 | | 0.695343 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029089 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3257 %
Double Excitation Contribution (+/-): 0.4770 % / 3.1973 %
||T1||/||T2|| : 5.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.680518 |
| 7 2 | 2 1 | 26 | | 0.680530 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.042409 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.065502 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.065503 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.042409 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.040720 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.040720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038337
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.2138289881235949
Iter. 1: Coupled cluster CC3 energy : -109.2890832979031330
Iter. 2: Coupled cluster CC3 energy : -109.2660980825691013
Iter. 3: Coupled cluster CC3 energy : -109.2686000647412783
Iter. 4: Coupled cluster CC3 energy : -109.2698170761111243
Iter. 5: Coupled cluster CC3 energy : -109.2705731087388443
Iter. 6: Coupled cluster CC3 energy : -109.2709772291684942
Iter. 7: Coupled cluster CC3 energy : -109.2711036647338716
Iter. 8: Coupled cluster CC3 energy : -109.2711223617951362
Iter. 9: Coupled cluster CC3 energy : -109.2711277688929101
Iter. 10: Coupled cluster CC3 energy : -109.2711255617811332
Iter. 11: Coupled cluster CC3 energy : -109.2711274539454962
Iter. 12: Coupled cluster CC3 energy : -109.2711278401231141
Iter. 13: Coupled cluster CC3 energy : -109.2711284444202278
Iter. 14: Coupled cluster CC3 energy : -109.2711286675465772
Iter. 15: Coupled cluster CC3 energy : -109.2711287339262469
Iter. 16: Coupled cluster CC3 energy : -109.2711287480464648
Iter. 17: Coupled cluster CC3 energy : -109.2711287488759950
CC3 energy converged to within 0.10D-07 is -109.271128748876
Final 2-norm of the CC vector function: 1.50866822D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6393106390
Total RSTAR energy: -109.2138289881
Total CC3 energy: -109.2711287489
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.431971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119902572 5.7685483381
2 0.3403269761 9.2607681026
3 0.3514513869 9.5634787199
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.059138491652348
@@ 1 2 -108.930801772815840
@@ 1 3 -108.919677361981059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8619 %
Double Excitation Contribution : 99.1381 %
||T1||/||T2|| : 0.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.020327 |
| 2 2 | 1 1 | 82 | | -0.054966 |
| 2 2 | 2 1 | 83 | | -0.022334 |
| 3 3 | 1 1 | 97 | | -0.054966 |
| 3 3 | 2 1 | 98 | | -0.022334 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.388989 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.388989 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.740245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.018568
Printed all double excitations greater than 0.199136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9499 %
Double Excitation Contribution : 99.0501 %
||T1||/||T2|| : 0.0979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.059013 |
| 2 2 | 2 1 | 83 | | 0.024856 |
| 2 2 | 3 1 | 84 | | -0.019533 |
| 3 3 | 1 1 | 97 | | -0.059013 |
| 3 3 | 2 1 | 98 | | -0.024856 |
| 3 3 | 3 1 | 99 | | 0.019533 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.358712 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.358712 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.525919 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.525919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9053
Printed all single excitations greater than 0.019493
Printed all double excitations greater than 0.199048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7975 %
Double Excitation Contribution : 96.2025 %
||T1||/||T2|| : 0.1987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.123747 |
| 2 2 | 2 1 | 83 | | 0.046209 |
| 3 3 | 1 1 | 97 | | -0.123747 |
| 3 3 | 2 1 | 98 | | -0.046209 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.470903 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.470903 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.425533 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.425533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.038974
Printed all double excitations greater than 0.196166
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= 0.351451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214875 5.847037
2 0.343847 9.356554
3 0.354160 9.637184
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= 0.354160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214762 5.843965
2 0.343735 9.353497
3 0.354075 9.634873
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.917053678484947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8801 %
Double Excitation Contribution : 99.1199 %
||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 | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.020023 |
| 2 2 | 1 1 | 82 | | -0.055620 |
| 2 2 | 2 1 | 83 | | -0.022566 |
| 3 3 | 1 1 | 97 | | -0.055620 |
| 3 3 | 2 1 | 98 | | -0.022566 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.389155 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.389155 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.740001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.018763
Printed all double excitations greater than 0.199118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0346 %
Double Excitation Contribution : 98.9654 %
||T1||/||T2|| : 0.1022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.062027 |
| 2 2 | 2 1 | 83 | | 0.025587 |
| 3 3 | 1 1 | 97 | | -0.062027 |
| 3 3 | 2 1 | 98 | | -0.025587 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.361422 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.361422 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.525111 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.525111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9065
Printed all single excitations greater than 0.020343
Printed all double excitations greater than 0.198963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9415 %
Double Excitation Contribution : 96.0585 %
||T1||/||T2|| : 0.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.126355 |
| 2 2 | 2 1 | 83 | | 0.046666 |
| 3 3 | 1 1 | 97 | | -0.126355 |
| 3 3 | 2 1 | 98 | | -0.046666 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.469264 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.469264 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.427466 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.427466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.039707
Printed all double excitations greater than 0.196019
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= 0.343735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215125 5.853843
2 0.344170 9.365329
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= 0.344170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215110 5.853442
2 0.344152 9.364849
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.926976877726247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8819 %
Double Excitation Contribution : 99.1181 %
||T1||/||T2|| : 0.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.019997 |
| 2 2 | 1 1 | 82 | | -0.055682 |
| 2 2 | 2 1 | 83 | | -0.022600 |
| 3 3 | 1 1 | 97 | | -0.055682 |
| 3 3 | 2 1 | 98 | | -0.022600 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.389181 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.389181 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.739973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.018782
Printed all double excitations greater than 0.199116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0444 %
Double Excitation Contribution : 98.9556 %
||T1||/||T2|| : 0.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.062369 |
| 2 2 | 2 1 | 83 | | 0.025659 |
| 3 3 | 1 1 | 97 | | -0.062369 |
| 3 3 | 2 1 | 98 | | -0.025659 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.361608 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.361608 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.525081 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.525081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9067
Printed all single excitations greater than 0.020439
Printed all double excitations greater than 0.198953
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219348 5.968760
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219226 5.965441
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219230 5.965544
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.051899027854915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9084 %
Double Excitation Contribution : 99.0916 %
||T1||/||T2|| : 0.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.019560 |
| 2 2 | 1 1 | 82 | | -0.056608 |
| 2 2 | 2 1 | 83 | | -0.022926 |
| 3 3 | 1 1 | 97 | | -0.056608 |
| 3 3 | 2 1 | 98 | | -0.022926 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.389467 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.389467 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.739601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.019062
Printed all double excitations greater than 0.199090
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.525920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3791330104 10.3167340140
2 0.4198723830 11.4253087340
3 0.5006490925 13.6233548112
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.891995738428136
@@ 1 2 -108.851256365839376
@@ 1 3 -108.770479656345998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0530 %
Double Excitation Contribution (+/-): 74.3915 % / 22.5555 %
||T1||/||T2|| : 0.1775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.148471 |
| 5 5 | 2 2 | 141 | | -0.063932 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.225402 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.278496 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.225402 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.278496 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.773807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.034946
Printed all double excitations greater than 0.196923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8328 %
Double Excitation Contribution (+/-): 1.5786 % / 89.5887 %
||T1||/||T2|| : 0.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.070276 |
| 5 5 | 1 2 | 140 | | 0.260292 |
| 5 5 | 2 2 | 141 | | 0.091448 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.600585 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.253895 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.600585 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.253895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.059440
Printed all double excitations greater than 0.190963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6558 %
Double Excitation Contribution (+/-): 0.4881 % / 1.8561 %
||T1||/||T2|| : 6.4543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.958192 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030758 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030758 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.037338 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.037338 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.034098 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.034098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197642
Printed all double excitations greater than 0.030622
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= 0.500649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380462 10.352911
2 0.420971 11.455201
3 0.501221 13.638908
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= 0.501221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380434 10.352142
2 0.420948 11.454565
3 0.501210 13.638629
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.769918335672955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1041 %
Double Excitation Contribution (+/-): 74.3544 % / 22.5415 %
||T1||/||T2|| : 0.1790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.149126 |
| 5 5 | 2 2 | 141 | | -0.064175 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.225294 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.278382 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.225294 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.278382 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.773643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.035237
Printed all double excitations greater than 0.196871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8823 %
Double Excitation Contribution (+/-): 1.5721 % / 89.5456 %
||T1||/||T2|| : 0.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.070589 |
| 5 5 | 1 2 | 140 | | 0.261132 |
| 5 5 | 2 2 | 141 | | 0.091830 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.600291 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.254126 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.600291 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.254126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.059607
Printed all double excitations greater than 0.190911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6639 %
Double Excitation Contribution (+/-): 0.4863 % / 1.8498 %
||T1||/||T2|| : 6.4658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.958069 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030683 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030683 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.037169 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.037169 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.034122 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.034122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030568
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= 0.420948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384450 10.461421
2 0.424283 11.545337
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= 0.424283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384289 10.457028
2 0.424150 11.541709
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= 0.424150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384295 10.457195
2 0.424155 11.541847
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.846973649101429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2670 %
Double Excitation Contribution (+/-): 74.2364 % / 22.4966 %
||T1||/||T2|| : 0.1838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.151120 |
| 5 5 | 2 2 | 141 | | -0.064945 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.224846 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.277982 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.224846 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.277982 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.773199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.036150
Printed all double excitations greater than 0.196706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0542 %
Double Excitation Contribution (+/-): 1.5503 % / 89.3954 %
||T1||/||T2|| : 0.3155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.071646 |
| 5 5 | 1 2 | 140 | | 0.263967 |
| 5 5 | 2 2 | 141 | | 0.093103 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.599377 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.254727 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.599377 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.254727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.060180
Printed all double excitations greater than 0.190731
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386191 10.508786
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386107 10.506508
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.885021664814175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3496 %
Double Excitation Contribution (+/-): 74.1767 % / 22.4737 %
||T1||/||T2|| : 0.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.152063 |
| 5 5 | 2 2 | 141 | | -0.065305 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.224669 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.277808 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.224669 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.277808 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.772941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.036604
Printed all double excitations greater than 0.196622
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.505687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2848672428 7.7516319922
2 0.3847574385 10.4697824875
3 0.4588615084 12.4862568051
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.986261506094564
@@ 2 2 -108.886371310346362
@@ 2 3 -108.812267240444825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5893 %
Double Excitation Contribution : 90.4107 %
||T1||/||T2|| : 0.3257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.071852 |
| 6 5 | 1 2 | 97 | | 0.292039 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.690529 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213671 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.061933
Printed all double excitations greater than 0.190169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1383 %
Double Excitation Contribution : 97.8617 %
||T1||/||T2|| : 0.1478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.037929 |
| 2 1 | 1 3 | 31 | | -0.046427 |
| 6 5 | 1 2 | 97 | | 0.126929 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.413173 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.821335 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.245665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.029246
Printed all double excitations greater than 0.197850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0361 %
Double Excitation Contribution : 52.9639 %
||T1||/||T2|| : 0.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.666501 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.441595 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.222066 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.207173 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.150567 |
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.293675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.137166
Printed all double excitations greater than 0.145553
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= 0.458862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287265 7.816879
2 0.387110 10.533795
3 0.460036 12.518211
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= 0.460036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287208 7.815315
2 0.387052 10.532227
3 0.460011 12.517540
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.811117597135464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8198 %
Double Excitation Contribution : 90.1802 %
||T1||/||T2|| : 0.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.072818 |
| 6 5 | 1 2 | 97 | | 0.295589 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.690001 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213098 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.564261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.062673
Printed all double excitations greater than 0.189927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2361 %
Double Excitation Contribution : 97.7639 %
||T1||/||T2|| : 0.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.039050 |
| 2 1 | 1 3 | 31 | | -0.047025 |
| 6 5 | 1 2 | 97 | | 0.130069 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.410688 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.821211 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.247518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.029907
Printed all double excitations greater than 0.197751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.7545 %
Double Excitation Contribution : 52.2455 %
||T1||/||T2|| : 0.9561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.672066 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.438080 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.222195 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.199547 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.149768 |
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.290327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.138209
Printed all double excitations greater than 0.144562
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= 0.387052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290728 7.911102
2 0.390525 10.626730
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= 0.390525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290568 7.906771
2 0.390366 10.622391
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= 0.390366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290576 7.906982
2 0.390373 10.622589
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 -108.880755772821601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1567 %
Double Excitation Contribution : 89.8433 %
||T1||/||T2|| : 0.3362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.074143 |
| 6 5 | 1 2 | 97 | | 0.300715 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.689240 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212302 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.562674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.063739
Printed all double excitations greater than 0.189571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3844 %
Double Excitation Contribution : 97.6156 %
||T1||/||T2|| : 0.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.040764 |
| 2 1 | 1 3 | 31 | | -0.047780 |
| 6 5 | 1 2 | 97 | | 0.134724 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.407072 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.820976 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.250252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.030883
Printed all double excitations greater than 0.197601
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295018 8.027837
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294831 8.022770
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294840 8.022993
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.976289183487680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5968 %
Double Excitation Contribution : 89.4032 %
||T1||/||T2|| : 0.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.075799 |
| 6 5 | 1 2 | 97 | | 0.307289 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.688278 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.211327 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.560513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.065106
Printed all double excitations greater than 0.189107
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.429593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2598107873 7.0698111543
2 0.2959513268 8.0532452617
3 0.3609321967 9.8214646788
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.011317961605158
@@ 2 2 -108.975177422049171
@@ 2 3 -108.910196552153892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8933 %
Double Excitation Contribution (+/-): 7.2737 % / 89.8330 %
||T1||/||T2|| : 0.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.112449 |
| 2 1 | 2 3 | 32 | | -0.048693 |
| 2 1 | 3 3 | 33 | | 0.040049 |
| 6 5 | 1 2 | 97 | | -0.103820 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.618926 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257428 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.034019
Printed all double excitations greater than 0.197085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9782 %
Double Excitation Contribution (+/-): 27.9154 % / 47.1064 %
||T1||/||T2|| : 0.5770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.491032 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.184918 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.515073 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.540909 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.336280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.099956
Printed all double excitations greater than 0.173230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9991 %
Double Excitation Contribution (+/-): 1.6328 % / 86.3682 %
||T1||/||T2|| : 0.3693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.093165 |
| 2 1 | 1 3 | 31 | | 0.078801 |
| 6 5 | 1 2 | 97 | | -0.315757 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.421286 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.762490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.069279
Printed all double excitations greater than 0.187618
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= 0.360932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263149 7.160643
2 0.299653 8.153983
3 0.364169 9.909530
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= 0.364169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262996 7.156478
2 0.299486 8.149436
3 0.364023 9.905583
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= 0.364023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263003 7.156664
2 0.299492 8.149602
3 0.364029 9.905731
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.907099820453809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8612 %
Double Excitation Contribution (+/-): 7.2650 % / 89.8737 %
||T1||/||T2|| : 0.1716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.114082 |
| 2 1 | 2 3 | 32 | | -0.048833 |
| 2 1 | 3 3 | 33 | | 0.040276 |
| 6 5 | 1 2 | 97 | | -0.100120 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619011 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257295 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.033830
Printed all double excitations greater than 0.197118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1976 %
Double Excitation Contribution (+/-): 27.3772 % / 46.4252 %
||T1||/||T2|| : 0.5958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.502836 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.186485 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.510018 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.537139 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.331750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.102367
Printed all double excitations greater than 0.171817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6976 %
Double Excitation Contribution (+/-): 1.8738 % / 83.4286 %
||T1||/||T2|| : 0.4151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.097189 |
| 2 1 | 1 3 | 31 | | 0.078603 |
| 6 5 | 1 2 | 97 | | -0.354061 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.415642 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.748622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.076675
Printed all double excitations greater than 0.184719
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= 0.299492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265962 7.237186
2 0.302745 8.238117
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= 0.302745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265817 7.233238
2 0.302588 8.233841
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= 0.302588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265824 7.233428
2 0.302594 8.234001
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.968534782581699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8370 %
Double Excitation Contribution (+/-): 7.2580 % / 89.9050 %
||T1||/||T2|| : 0.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.115517 |
| 2 1 | 2 3 | 32 | | -0.048966 |
| 2 1 | 3 3 | 33 | | 0.040486 |
| 6 5 | 1 2 | 97 | | -0.096913 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619095 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257184 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.033687
Printed all double excitations greater than 0.197143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3500 %
Double Excitation Contribution (+/-): 26.8675 % / 45.7825 %
||T1||/||T2|| : 0.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.513749 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.187683 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.505184 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.533486 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.327637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.104594
Printed all double excitations greater than 0.170470
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267440 7.277424
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267370 7.275518
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.003758365541842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8256 %
Double Excitation Contribution (+/-): 7.2547 % / 89.9197 %
||T1||/||T2|| : 0.1705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.116313 |
| 2 1 | 2 3 | 32 | | -0.049042 |
| 2 1 | 3 3 | 33 | | 0.040602 |
| 6 5 | 1 2 | 97 | | -0.095187 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619145 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257132 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.033619
Printed all double excitations greater than 0.197154
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.505687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2848672428 7.7516319922
2 0.3847574385 10.4697824875
3 0.4588615084 12.4862568051
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.986261506094564
@@ 3 2 -108.886371310346362
@@ 3 3 -108.812267240444825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5893 %
Double Excitation Contribution : 90.4107 %
||T1||/||T2|| : 0.3257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.071852 |
| 7 5 | 1 2 | 97 | | 0.292039 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213671 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.690529 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.061933
Printed all double excitations greater than 0.190169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1383 %
Double Excitation Contribution : 97.8617 %
||T1||/||T2|| : 0.1478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.037929 |
| 3 1 | 1 3 | 31 | | -0.046427 |
| 7 5 | 1 2 | 97 | | 0.126929 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.413173 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.245665 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.821335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.029246
Printed all double excitations greater than 0.197850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0361 %
Double Excitation Contribution : 52.9639 %
||T1||/||T2|| : 0.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.666501 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.207173 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.222066 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.441595 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.150567 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.293675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.137166
Printed all double excitations greater than 0.145553
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= 0.458862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287265 7.816879
2 0.387110 10.533795
3 0.460036 12.518211
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= 0.460036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287208 7.815315
2 0.387052 10.532227
3 0.460011 12.517540
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.811117597135464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8198 %
Double Excitation Contribution : 90.1802 %
||T1||/||T2|| : 0.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.072818 |
| 7 5 | 1 2 | 97 | | 0.295589 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213098 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.690001 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.564261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.062673
Printed all double excitations greater than 0.189927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2361 %
Double Excitation Contribution : 97.7639 %
||T1||/||T2|| : 0.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.039050 |
| 3 1 | 1 3 | 31 | | -0.047025 |
| 7 5 | 1 2 | 97 | | 0.130069 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.410689 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.247518 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.821211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.029907
Printed all double excitations greater than 0.197751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.7545 %
Double Excitation Contribution : 52.2455 %
||T1||/||T2|| : 0.9561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.672066 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.199547 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.222195 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.438080 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.149768 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.290327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.138209
Printed all double excitations greater than 0.144562
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= 0.387052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290728 7.911102
2 0.390525 10.626730
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= 0.390525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290568 7.906771
2 0.390366 10.622391
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= 0.390366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290576 7.906982
2 0.390373 10.622589
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 -108.880755772821601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1567 %
Double Excitation Contribution : 89.8433 %
||T1||/||T2|| : 0.3362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.074143 |
| 7 5 | 1 2 | 97 | | 0.300715 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212302 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.689240 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.562674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.063739
Printed all double excitations greater than 0.189571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3844 %
Double Excitation Contribution : 97.6156 %
||T1||/||T2|| : 0.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.040764 |
| 3 1 | 1 3 | 31 | | -0.047780 |
| 7 5 | 1 2 | 97 | | 0.134724 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.407072 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.250252 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.820976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.030883
Printed all double excitations greater than 0.197601
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295018 8.027837
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294831 8.022770
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294840 8.022993
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.976289183487680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5968 %
Double Excitation Contribution : 89.4032 %
||T1||/||T2|| : 0.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.075799 |
| 7 5 | 1 2 | 97 | | 0.307289 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.211327 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.688278 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.560513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.065106
Printed all double excitations greater than 0.189107
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.429593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2598107873 7.0698111543
2 0.2959513268 8.0532452617
3 0.3609321967 9.8214646788
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.011317961605158
@@ 3 2 -108.975177422049171
@@ 3 3 -108.910196552153892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8933 %
Double Excitation Contribution (+/-): 7.2737 % / 89.8330 %
||T1||/||T2|| : 0.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.112449 |
| 3 1 | 2 3 | 32 | | -0.048693 |
| 3 1 | 3 3 | 33 | | 0.040049 |
| 7 5 | 1 2 | 97 | | -0.103820 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.618926 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257428 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.034019
Printed all double excitations greater than 0.197085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9782 %
Double Excitation Contribution (+/-): 27.9154 % / 47.1064 %
||T1||/||T2|| : 0.5770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.491032 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.540909 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.184918 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.515073 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.336280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.099956
Printed all double excitations greater than 0.173230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9991 %
Double Excitation Contribution (+/-): 1.6328 % / 86.3682 %
||T1||/||T2|| : 0.3693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.093165 |
| 3 1 | 1 3 | 31 | | 0.078801 |
| 7 5 | 1 2 | 97 | | -0.315757 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.421286 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.762490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.069279
Printed all double excitations greater than 0.187618
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= 0.360932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263149 7.160643
2 0.299653 8.153983
3 0.364169 9.909530
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= 0.364169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262996 7.156478
2 0.299486 8.149436
3 0.364023 9.905583
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= 0.364023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263003 7.156664
2 0.299492 8.149602
3 0.364029 9.905731
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.907099820453809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8612 %
Double Excitation Contribution (+/-): 7.2650 % / 89.8737 %
||T1||/||T2|| : 0.1716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.114082 |
| 3 1 | 2 3 | 32 | | -0.048833 |
| 3 1 | 3 3 | 33 | | 0.040276 |
| 7 5 | 1 2 | 97 | | -0.100120 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619011 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257295 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.033830
Printed all double excitations greater than 0.197118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1976 %
Double Excitation Contribution (+/-): 27.3772 % / 46.4252 %
||T1||/||T2|| : 0.5958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.502836 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.537139 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.186485 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.510018 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.331750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.102367
Printed all double excitations greater than 0.171817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6976 %
Double Excitation Contribution (+/-): 1.8738 % / 83.4286 %
||T1||/||T2|| : 0.4151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.097189 |
| 3 1 | 1 3 | 31 | | 0.078603 |
| 7 5 | 1 2 | 97 | | -0.354061 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.415642 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.748622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.076675
Printed all double excitations greater than 0.184719
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= 0.299492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265962 7.237186
2 0.302745 8.238117
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= 0.302745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265817 7.233238
2 0.302588 8.233841
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= 0.302588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265824 7.233428
2 0.302594 8.234001
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.968534782581699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8370 %
Double Excitation Contribution (+/-): 7.2580 % / 89.9050 %
||T1||/||T2|| : 0.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.115517 |
| 3 1 | 2 3 | 32 | | -0.048966 |
| 3 1 | 3 3 | 33 | | 0.040486 |
| 7 5 | 1 2 | 97 | | -0.096913 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619095 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257184 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.033687
Printed all double excitations greater than 0.197143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3500 %
Double Excitation Contribution (+/-): 26.8675 % / 45.7825 %
||T1||/||T2|| : 0.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.513749 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.533486 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.187683 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.505184 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.327637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.104594
Printed all double excitations greater than 0.170470
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267440 7.277424
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267370 7.275518
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.003758365541827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8256 %
Double Excitation Contribution (+/-): 7.2547 % / 89.9197 %
||T1||/||T2|| : 0.1705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.116313 |
| 3 1 | 2 3 | 32 | | -0.049042 |
| 3 1 | 3 3 | 33 | | 0.040602 |
| 7 5 | 1 2 | 97 | | -0.095187 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619145 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257132 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.033619
Printed all double excitations greater than 0.197154
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.431971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2826099441 7.6902077716
2 0.3403267822 9.2607628270
3 0.3514509622 9.5634671637
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.988518804735520
@@ 4 2 -108.930801966689103
@@ 4 3 -108.919677786663115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6902 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 | 44 | | -0.011100 |
| 2 3 | 11 1 | 50 | | 0.003558 |
| 3 2 | 5 1 | 29 | | 0.011100 |
| 3 2 | 11 1 | 35 | | -0.003558 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489684 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489684 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489684 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.003303
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5033 %
Double Excitation Contribution : 99.4967 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.042956 |
| 2 3 | 2 1 | 41 | | 0.018092 |
| 2 3 | 3 1 | 42 | | -0.014218 |
| 3 2 | 1 1 | 25 | | 0.042956 |
| 3 2 | 2 1 | 26 | | 0.018092 |
| 3 2 | 3 1 | 27 | | -0.014218 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.269589 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.643810 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.643810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.014189
Printed all double excitations greater than 0.199496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0634 %
Double Excitation Contribution : 97.9366 %
||T1||/||T2|| : 0.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.091217 |
| 2 3 | 2 1 | 41 | | -0.034062 |
| 3 2 | 1 1 | 25 | | -0.091217 |
| 3 2 | 2 1 | 26 | | -0.034062 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.660785 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.660785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.028729
Printed all double excitations greater than 0.197926
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= 0.351451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285229 7.761478
2 0.343847 9.356546
3 0.354160 9.637181
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= 0.354160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285143 7.759137
2 0.343733 9.353449
3 0.354071 9.634774
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.917057303251312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution : 99.9726 %
||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 | 44 | | -0.011116 |
| 2 3 | 11 1 | 50 | | 0.003560 |
| 3 2 | 5 1 | 29 | | 0.011116 |
| 3 2 | 11 1 | 35 | | -0.003560 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489658 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489658 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489658 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.003308
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5487 %
Double Excitation Contribution : 99.4513 %
||T1||/||T2|| : 0.0743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.045174 |
| 2 3 | 2 1 | 41 | | 0.018634 |
| 3 2 | 1 1 | 25 | | 0.045174 |
| 3 2 | 2 1 | 26 | | 0.018634 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.262702 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.645439 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.645439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.014816
Printed all double excitations greater than 0.199450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1424 %
Double Excitation Contribution : 97.8576 %
||T1||/||T2|| : 0.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.093157 |
| 2 3 | 2 1 | 41 | | -0.034405 |
| 3 2 | 1 1 | 25 | | -0.093157 |
| 3 2 | 2 1 | 26 | | -0.034405 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.661178 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.661178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.029274
Printed all double excitations greater than 0.197846
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= 0.343733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285472 7.768089
2 0.344169 9.365324
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= 0.344169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285458 7.767715
2 0.344151 9.364830
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 -108.926977575250618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7677 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 | 44 | | -0.011113 |
| 2 3 | 11 1 | 50 | | 0.003559 |
| 3 2 | 5 1 | 29 | | 0.011113 |
| 3 2 | 11 1 | 35 | | -0.003559 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489655 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489655 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489655 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.003307
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5540 %
Double Excitation Contribution : 99.4460 %
||T1||/||T2|| : 0.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.045429 |
| 2 3 | 2 1 | 41 | | 0.018687 |
| 3 2 | 1 1 | 25 | | 0.045429 |
| 3 2 | 2 1 | 26 | | 0.018687 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.262035 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.645580 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.645580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.014887
Printed all double excitations greater than 0.199445
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287265 7.816867
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287210 7.815378
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 -108.983918875603607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution : 99.9726 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | -0.011126 |
| 2 3 | 11 1 | 50 | | 0.003561 |
| 3 2 | 5 1 | 29 | | 0.011126 |
| 3 2 | 11 1 | 35 | | -0.003561 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489637 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489637 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489637 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.003311
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.447603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2144702432 5.8360321896
2 0.2663647204 7.2481527481
3 0.3653714497 9.9422628984
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.056658505664004
@@ 4 2 -109.004764028427374
@@ 4 3 -108.905757299130826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2717 %
Double Excitation Contribution (+/-): 0.0657 % / 99.6626 %
||T1||/||T2|| : 0.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.032093 |
| 2 3 | 5 1 | 44 | | 0.010907 |
| 3 2 | 1 1 | 25 | | -0.032093 |
| 3 2 | 5 1 | 29 | | 0.010907 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482732 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487085 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482732 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.010425
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8282 %
Double Excitation Contribution (+/-): 0.2027 % / 98.9691 %
||T1||/||T2|| : 0.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.059694 |
| 3 2 | 1 1 | 25 | | 0.059694 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.463899 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.498479 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.463899 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.498479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.018201
Printed all double excitations greater than 0.199170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2238 %
Double Excitation Contribution (+/-): 8.1364 % / 87.6398 %
||T1||/||T2|| : 0.2100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.127736 |
| 2 3 | 2 1 | 41 | | -0.054262 |
| 3 2 | 1 1 | 25 | | 0.127736 |
| 3 2 | 2 1 | 26 | | 0.054262 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.475971 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.412854 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.328084 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.412854 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.328084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9062
Printed all single excitations greater than 0.041104
Printed all double excitations greater than 0.195731
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= 0.365371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217383 5.915291
2 0.269733 7.339821
3 0.368904 10.038383
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= 0.368904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217261 5.911972
2 0.269594 7.336024
3 0.368757 10.034393
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= 0.368757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217266 5.912110
2 0.269600 7.336181
3 0.368763 10.034543
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 -108.902366062596556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2710 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6634 %
||T1||/||T2|| : 0.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.032033 |
| 2 3 | 5 1 | 44 | | 0.010917 |
| 3 2 | 1 1 | 25 | | -0.032033 |
| 3 2 | 5 1 | 29 | | 0.010917 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482845 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486929 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482845 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.010412
Printed all double excitations greater than 0.199729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8329 %
Double Excitation Contribution (+/-): 0.1981 % / 98.9690 %
||T1||/||T2|| : 0.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.059833 |
| 3 2 | 1 1 | 25 | | 0.059833 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.465486 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.497370 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.465486 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.497370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.018253
Printed all double excitations greater than 0.199165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5780 %
Double Excitation Contribution (+/-): 8.2076 % / 87.2144 %
||T1||/||T2|| : 0.2190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.133650 |
| 2 3 | 2 1 | 41 | | -0.055550 |
| 3 2 | 1 1 | 25 | | 0.133650 |
| 3 2 | 2 1 | 26 | | 0.055550 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.463851 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.412472 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.333743 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.412472 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.333743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9056
Printed all single excitations greater than 0.042792
Printed all double excitations greater than 0.195368
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= 0.269600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220556 6.001637
2 0.273370 7.438775
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= 0.273370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220435 5.998335
2 0.273232 7.435018
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= 0.273232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220439 5.998456
2 0.273237 7.435154
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 -108.997891857308986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2710 %
Double Excitation Contribution (+/-): 0.0655 % / 99.6635 %
||T1||/||T2|| : 0.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.032013 |
| 2 3 | 5 1 | 44 | | 0.010938 |
| 3 2 | 1 1 | 25 | | -0.032013 |
| 3 2 | 5 1 | 29 | | 0.010938 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483081 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486651 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483081 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.010412
Printed all double excitations greater than 0.199729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8391 %
Double Excitation Contribution (+/-): 0.1932 % / 98.9677 %
||T1||/||T2|| : 0.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.060021 |
| 3 2 | 1 1 | 25 | | 0.060021 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467223 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.496123 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.467223 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.496123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.018320
Printed all double excitations greater than 0.199159
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222102 6.043700
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222050 6.042295
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.049078494044750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2710 %
Double Excitation Contribution (+/-): 0.0655 % / 99.6635 %
||T1||/||T2|| : 0.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.032001 |
| 2 3 | 5 1 | 44 | | 0.010947 |
| 3 2 | 1 1 | 25 | | -0.032001 |
| 3 2 | 5 1 | 29 | | 0.010947 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483125 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486586 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483125 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.010411
Printed all double excitations greater than 0.199729
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.540637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1477096453 4.0193839098
2 0.1866667761 5.0794613645
3 0.4506079801 12.2616668733
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.123419103576467
@@ 5 2 -109.084461972747363
@@ 5 3 -108.820520768821439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1050 %
Double Excitation Contribution : 3.8950 %
||T1||/||T2|| : 4.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.689967 |
| 7 3 | 1 1 | 101 | | -0.689967 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.043092 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.069439 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.043092 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.069439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196066
Printed all double excitations greater than 0.039472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5600 %
Double Excitation Contribution : 3.4400 %
||T1||/||T2|| : 5.2981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.308336 |
| 5 1 | 2 3 | 58 | | 0.208511 |
| 6 2 | 1 1 | 85 | | -0.637530 |
| 7 3 | 1 1 | 101 | | -0.637530 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060383 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4487 %
Double Excitation Contribution : 7.5513 %
||T1||/||T2|| : 3.4990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.886507 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.073892 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076642 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.073523 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.073523 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.068906 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.068906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9042
Printed all single excitations greater than 0.192300
Printed all double excitations greater than 0.054959
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= 0.450608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153211 4.169095
2 0.203234 5.530278
3 0.456809 12.430410
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= 0.456809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152860 4.159524
2 0.202217 5.502606
3 0.456406 12.419436
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= 0.456406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152882 4.160121
2 0.202277 5.504243
3 0.456429 12.420077
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.814699299878058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0459 %
Double Excitation Contribution : 3.9541 %
||T1||/||T2|| : 4.9285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.689601 |
| 7 3 | 1 1 | 101 | | -0.689601 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.042973 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.069136 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.042973 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.069136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196006
Printed all double excitations greater than 0.039770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4800 %
Double Excitation Contribution : 3.5200 %
||T1||/||T2|| : 5.2354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.337317 |
| 5 1 | 2 3 | 58 | | 0.218784 |
| 6 2 | 1 1 | 85 | | -0.628104 |
| 7 3 | 1 1 | 101 | | -0.628104 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060205 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4927 %
Double Excitation Contribution : 7.5073 %
||T1||/||T2|| : 3.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.878780 |
| 6 2 | 1 1 | 85 | | 0.201569 |
| 7 3 | 1 1 | 101 | | 0.201569 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.073276 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076339 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.073807 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.073807 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.069262 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.069262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.192346
Printed all double excitations greater than 0.054799
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= 0.202277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164776 4.483772
2 0.233686 6.358915
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= 0.233686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163536 4.450054
2 0.230693 6.277472
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= 0.230693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163655 4.453285
2 0.230987 6.285487
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= 0.230987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163644 4.452977
2 0.230962 6.284800
Converged root to diff. 0.000025 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.040166604413358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9200 %
Double Excitation Contribution : 4.0800 %
||T1||/||T2|| : 4.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.688814 |
| 7 3 | 1 1 | 101 | | -0.688814 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.042607 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.068370 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.042607 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.068370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2736 %
Double Excitation Contribution : 3.7264 %
||T1||/||T2|| : 5.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.396829 |
| 5 1 | 2 3 | 58 | | 0.238507 |
| 6 2 | 1 1 | 85 | | -0.605969 |
| 7 3 | 1 1 | 101 | | -0.605969 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059286 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.059286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038608
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166229 4.523315
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166138 4.520846
Converged root to diff. 0.000091 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.104990699469880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8901 %
Double Excitation Contribution : 4.1099 %
||T1||/||T2|| : 4.8303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.688622 |
| 7 3 | 1 1 | 101 | | -0.688622 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.042492 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.068158 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.042492 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.068158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195847
Printed all double excitations greater than 0.040546
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.316667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0511423870 1.3916551432
2 0.1009603806 2.7472717057
3 0.3084429434 8.3931594408
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.219986361833833
@@ 5 2 -109.170168368304843
@@ 5 3 -108.962685805434148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3359 %
Double Excitation Contribution (+/-): 0.1585 % / 0.5057 %
||T1||/||T2|| : 12.2301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.693242 |
| 7 3 | 1 1 | 101 | | 0.693242 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004292 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003389 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005064 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005950 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004934 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004584 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005814 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003305 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005064 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005814 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005950 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004934 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004584 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003305 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004292 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003389 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004434 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008849 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004130 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004075 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004329 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003748 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004660 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010742 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003361 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004075 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004329 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003748 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004660 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003361 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004037 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003910 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008849 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006084 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003671 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004130 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010742 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004434 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006949 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005166 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003704 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011381 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005541 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004096 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006721 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011381 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006721 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004450 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003904 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004262 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003433 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003572 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007297 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004128 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003736 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004450 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003658 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014825 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003917 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004537 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004895 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003538 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005983 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004082 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011498 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006675 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006961 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003580 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003685 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003680 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011498 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006675 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003942 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003375 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003704 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011381 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006721 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011381 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005541 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004096 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006721 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003904 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004262 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003433 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003572 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007297 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004450 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004128 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003736 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004450 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003658 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011498 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006675 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003538 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005983 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004537 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004895 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004082 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006961 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003580 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003685 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003680 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006675 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014825 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003917 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011498 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003942 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003375 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006084 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003671 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006949 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005166 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004037 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3233 %
Double Excitation Contribution (+/-): 0.1078 % / 0.5690 %
||T1||/||T2|| : 12.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.697902 |
| 7 3 | 1 1 | 101 | | 0.697902 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003837 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004650 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006013 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004538 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004591 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005330 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.004650 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005330 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006013 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004538 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004591 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003837 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003880 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008566 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009561 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006280 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003432 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004504 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003794 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009792 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006638 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003736 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004073 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003293 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004261 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005002 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004832 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009413 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003538 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004504 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003794 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003736 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004261 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003538 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004073 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005002 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004832 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005497 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008566 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003910 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009561 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003546 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006280 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003432 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009413 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003880 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009792 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006638 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003293 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003675 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011344 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005484 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004086 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006687 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003404 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003521 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003719 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006694 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004169 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003458 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003714 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003529 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004823 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014434 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003737 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004401 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005400 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004199 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003981 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003451 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011289 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006568 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003527 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003780 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003332 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003675 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011344 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005484 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004086 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006687 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003404 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003521 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003719 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006694 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004169 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003458 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003714 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003529 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003527 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005400 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004199 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004401 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003451 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006568 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004823 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014434 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003737 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003981 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011289 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003780 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003332 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005562 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005740 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003680 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008097 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005706 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005257 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006282 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003873 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005562 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005740 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003680 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005497 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008097 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003910 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003546 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005706 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005257 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006282 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.003291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7152 %
Double Excitation Contribution (+/-): 0.2004 % / 1.0843 %
||T1||/||T2|| : 8.7655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.899860 |
| 5 1 | 2 3 | 58 | | 0.384045 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.032395 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.032395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022670
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= 0.308443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051213 1.393572
2 0.101214 2.754165
3 0.308566 8.396502
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= 0.308566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051212 1.393544
2 0.101210 2.754065
3 0.308564 8.396458
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.962564585792492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3358 %
Double Excitation Contribution (+/-): 0.1585 % / 0.5057 %
||T1||/||T2|| : 12.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.693236 |
| 7 3 | 1 1 | 101 | | 0.693236 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004292 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003389 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005064 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005949 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004934 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004583 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005815 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003305 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005064 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005815 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005949 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004934 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004583 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003305 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004292 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003389 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004434 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008849 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004130 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004079 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004331 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003747 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004660 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010742 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003362 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004079 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004331 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003747 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004660 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003362 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004037 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003910 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008849 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006084 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003672 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004130 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010742 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004434 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006949 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005166 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003705 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011381 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005541 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004096 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006721 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011381 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006721 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004451 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003905 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004262 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003433 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003572 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007298 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004127 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003736 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004451 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003658 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014828 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003917 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004538 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004894 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003538 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005982 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004082 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011498 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006675 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006961 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003580 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003685 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003680 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011498 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006675 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003942 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003375 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003705 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011381 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006721 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011381 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005541 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004096 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006721 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003905 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004262 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003433 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003572 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007298 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004451 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004127 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003736 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004451 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003658 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011498 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006675 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003538 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005982 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004538 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004894 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004082 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006961 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003580 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003685 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003680 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006675 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014828 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003917 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011498 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003942 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003375 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006084 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003672 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006949 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005166 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004037 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.1077 % / 0.5692 %
||T1||/||T2|| : 12.1126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.697892 |
| 7 3 | 1 1 | 101 | | 0.697892 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003839 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004656 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006017 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004542 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004594 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005336 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.004656 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005336 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006017 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004542 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004594 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003839 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003875 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008605 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009591 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006303 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003441 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004495 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003789 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009791 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006638 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003735 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004072 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003292 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004261 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005000 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004830 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009407 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003537 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004495 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003789 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003735 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004261 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003537 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004072 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005000 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004830 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005490 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008605 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003909 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009591 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003541 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006303 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003441 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009407 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003875 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009791 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006638 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003292 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003675 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011343 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005484 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004087 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006687 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003405 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003520 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003719 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006695 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004169 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003457 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003714 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003529 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004809 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014428 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003736 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004404 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005405 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004199 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003973 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003451 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011289 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006568 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003527 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003781 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003332 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003675 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011343 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005484 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004087 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006687 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003405 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003520 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003719 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006695 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004169 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003457 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003714 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003529 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003527 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005405 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004199 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004404 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003451 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006568 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004809 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014428 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003736 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003973 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011289 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003781 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003332 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005562 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005740 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003681 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008093 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005706 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005258 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006283 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003873 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005562 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005740 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003681 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005490 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008093 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003909 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003541 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005706 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005258 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006283 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.003291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7156 %
Double Excitation Contribution (+/-): 0.2003 % / 1.0840 %
||T1||/||T2|| : 8.7670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.899836 |
| 5 1 | 2 3 | 58 | | 0.384090 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.032392 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.032392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022666
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= 0.101210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053000 1.442208
2 0.106772 2.905404
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= 0.106772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052963 1.441186
2 0.106646 2.901990
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= 0.106646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052963 1.441209
2 0.106649 2.902067
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.164479729778193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3412 %
Double Excitation Contribution (+/-): 0.1575 % / 0.5013 %
||T1||/||T2|| : 12.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692908 |
| 7 3 | 1 1 | 101 | | 0.692908 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004337 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003422 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005128 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005986 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004966 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004605 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005850 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003338 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005128 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005850 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005986 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004966 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004605 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003338 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004337 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003422 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004374 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008714 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003267 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004064 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003807 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004189 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003729 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004663 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010627 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003326 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003807 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004189 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003729 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004663 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003326 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003990 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003876 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008714 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006147 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003267 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003725 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004064 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010627 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004374 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006842 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005104 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003704 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011331 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005522 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004089 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006711 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011331 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006711 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004443 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003915 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004233 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003390 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003560 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007294 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004091 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003682 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004443 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003657 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014648 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003882 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004528 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004886 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003553 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005981 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004077 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011454 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006665 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006930 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003568 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003680 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003674 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011454 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006665 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003941 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003374 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003704 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011331 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006711 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011331 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005522 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004089 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006711 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003915 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004233 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003390 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003560 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007294 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004443 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004091 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003682 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004443 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003657 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011454 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006665 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003553 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005981 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004528 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004886 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004077 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006930 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003568 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003680 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003674 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006665 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014648 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003882 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011454 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003941 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003374 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006147 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003725 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006842 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005104 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003990 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3194 %
Double Excitation Contribution (+/-): 0.1058 % / 0.5748 %
||T1||/||T2|| : 12.0805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.697637 |
| 7 3 | 1 1 | 101 | | 0.697637 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003888 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003314 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004780 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006086 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004592 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004644 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005410 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.004780 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005410 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006086 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004592 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004644 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003888 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | 0.003314 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003804 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009502 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010203 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006798 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003594 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004169 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003607 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009795 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006624 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003711 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004085 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004263 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004976 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004804 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009280 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003505 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004169 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003607 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003711 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004263 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003505 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004085 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004976 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004804 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005204 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009502 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003800 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010203 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003418 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006798 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003594 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009280 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003804 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009795 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006624 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003680 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011304 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005481 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004089 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006685 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003399 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003476 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003719 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006700 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004170 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003436 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003700 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003540 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004412 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014363 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003727 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004426 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005461 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004222 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003712 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003449 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011247 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006562 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003527 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003785 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003335 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003680 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011304 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005481 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004089 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006685 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003399 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003476 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003719 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006700 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004170 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003436 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003700 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003540 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003527 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005461 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004222 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004426 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003449 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006562 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004412 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014363 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003727 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003712 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011247 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003785 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003335 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005551 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005729 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003680 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008029 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005698 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005242 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006268 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003870 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005551 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005729 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003680 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005204 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008029 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003800 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003418 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005698 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005242 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006268 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.052963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053356 1.451881
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053353 1.451812
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.217775621487633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3422 %
Double Excitation Contribution (+/-): 0.1573 % / 0.5005 %
||T1||/||T2|| : 12.2894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692842 |
| 7 3 | 1 1 | 101 | | 0.692842 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004349 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003430 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005145 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005997 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004973 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004611 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005859 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003347 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005145 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005859 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005997 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004973 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004611 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003347 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004349 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003430 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004361 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008688 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003258 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004050 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003761 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004162 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003721 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004663 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010606 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003317 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003761 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004162 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003721 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004663 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003317 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003979 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003870 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008688 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006157 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003258 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003738 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004050 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010606 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004361 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006817 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005089 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003704 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011319 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005518 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004088 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006709 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011319 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006709 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004441 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003916 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004228 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003381 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003558 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007293 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004084 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003671 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004441 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003657 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014614 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003875 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004527 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004881 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003557 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005980 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004077 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011443 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006663 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006925 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003566 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003679 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003674 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011443 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006663 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003942 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003373 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003704 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011319 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006709 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011319 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005518 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004088 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006709 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003916 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004228 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003381 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003558 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007293 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004441 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004084 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003671 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004441 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003657 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011443 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006663 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003557 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005980 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004527 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004881 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004077 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006925 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003566 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003679 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003674 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006663 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014614 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003875 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011443 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003942 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003373 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006157 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003738 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006817 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005089 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003979 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003244
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.593676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1661186031 4.5203171328
2 0.3327717727 9.0551805625
3 0.5236933147 14.2504199953
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.105010145795930
@@ 6 2 -108.938356976126656
@@ 6 3 -108.747435434145160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5935 %
Double Excitation Contribution : 5.4065 %
||T1||/||T2|| : 4.1828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.965451 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064422 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049943 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063332 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.111640 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.051201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6202 %
Double Excitation Contribution : 4.3798 %
||T1||/||T2|| : 4.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.920113 |
| 5 2 | 2 1 | 50 | | 0.302438 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048388 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.075223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9859 %
Double Excitation Contribution : 65.0141 %
||T1||/||T2|| : 0.7336
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 | | -0.558206 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.238969 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.597512 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.394112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.118298
Printed all double excitations greater than 0.161263
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= 0.523693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168942 4.597139
2 0.335893 9.140114
3 0.527607 14.356921
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= 0.527607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168795 4.593149
2 0.335730 9.135675
3 0.527399 14.351249
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= 0.527399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168803 4.593352
2 0.335738 9.135902
3 0.527411 14.351590
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.743717512739536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5334 %
Double Excitation Contribution : 5.4666 %
||T1||/||T2|| : 4.1585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.965015 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064367 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049882 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.064404 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.113174 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.051546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6326 %
Double Excitation Contribution : 4.3674 %
||T1||/||T2|| : 4.6794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.919443 |
| 5 2 | 2 1 | 50 | | 0.304276 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048109 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.074481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7768 %
Double Excitation Contribution : 64.2232 %
||T1||/||T2|| : 0.7464
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 | | -0.564096 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.234892 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.592970 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.393522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.119627
Printed all double excitations greater than 0.160279
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= 0.335738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174965 4.761044
2 0.342726 9.326062
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= 0.342726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174772 4.755792
2 0.342507 9.320094
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= 0.342507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174778 4.755949
2 0.342514 9.320276
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.928614908059146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4200 %
Double Excitation Contribution : 5.5800 %
||T1||/||T2|| : 4.1135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.964137 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064128 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049699 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.066398 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.116148 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.052264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194340
Printed all double excitations greater than 0.047244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6611 %
Double Excitation Contribution : 4.3389 %
||T1||/||T2|| : 4.6954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.917947 |
| 5 2 | 2 1 | 50 | | 0.308347 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.047431 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.072749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041660
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178910 4.868386
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178819 4.865914
Converged root to diff. 0.000091 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.092309699497704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3629 %
Double Excitation Contribution : 5.6371 %
||T1||/||T2|| : 4.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.963632 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063860 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049526 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.067435 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.117761 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.052644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047485
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.600284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1274671089 3.4685564749
2 0.2939964741 8.0000510119
3 0.5212070714 14.1827658719
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.143661639956434
@@ 6 2 -108.977132274819922
@@ 6 3 -108.749921677509391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7451 %
Double Excitation Contribution (+/-): 0.2174 % / 1.0375 %
||T1||/||T2|| : 8.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.982904 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023351 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023322 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.040209 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9746 %
Double Excitation Contribution (+/-): 0.1378 % / 0.8876 %
||T1||/||T2|| : 9.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.920926 |
| 5 2 | 2 1 | 50 | | 0.338263 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023405 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.027520 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.021403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6153 %
Double Excitation Contribution (+/-): 10.9982 % / 70.3864 %
||T1||/||T2|| : 0.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.143845 |
| 5 2 | 2 1 | 50 | | -0.093556 |
| 6 1 | 1 2 | 17 | | 0.375310 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.568647 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.302540 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.549266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.086291
Printed all double excitations greater than 0.180427
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= 0.521207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130360 3.547277
2 0.297011 8.082089
3 0.526301 14.321392
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= 0.526301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130188 3.542602
2 0.296829 8.077128
3 0.525991 14.312953
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= 0.525991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130198 3.542879
2 0.296840 8.077414
3 0.526010 14.313454
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.745118990733886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7384 %
Double Excitation Contribution (+/-): 0.2155 % / 1.0461 %
||T1||/||T2|| : 8.8468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.982686 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023123 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023335 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.040683 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9795 %
Double Excitation Contribution (+/-): 0.1368 % / 0.8837 %
||T1||/||T2|| : 9.8484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.920076 |
| 5 2 | 2 1 | 50 | | 0.340331 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023221 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.027268 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.021237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8157 %
Double Excitation Contribution (+/-): 10.4139 % / 68.7704 %
||T1||/||T2|| : 0.5127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.145446 |
| 5 2 | 2 1 | 50 | | -0.099329 |
| 6 1 | 1 2 | 17 | | 0.401467 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.555004 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.294394 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.550052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.091248
Printed all double excitations greater than 0.177971
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= 0.296840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136635 3.718024
2 0.303745 8.265320
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= 0.303745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136473 3.713628
2 0.303570 8.260559
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= 0.303570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136477 3.713735
2 0.303574 8.260674
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.967554566704777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7280 %
Double Excitation Contribution (+/-): 0.2104 % / 1.0616 %
||T1||/||T2|| : 8.8100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.982191 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.022557 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023333 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041550 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9913 %
Double Excitation Contribution (+/-): 0.1347 % / 0.8740 %
||T1||/||T2|| : 9.9066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.918054 |
| 5 2 | 2 1 | 50 | | 0.345106 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022758 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.026656 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.020814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020087
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139981 3.809069
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139919 3.807378
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.131210191535644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7260 %
Double Excitation Contribution (+/-): 0.2073 % / 1.0667 %
||T1||/||T2|| : 8.8031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.981927 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023312 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041875 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.024056 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.022708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.593676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1661186031 4.5203171328
2 0.3327717727 9.0551805625
3 0.5236933147 14.2504199953
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.105010145795916
@@ 7 2 -108.938356976126641
@@ 7 3 -108.747435434145160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5935 %
Double Excitation Contribution : 5.4065 %
||T1||/||T2|| : 4.1828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.965451 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064422 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049943 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.111640 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063332 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.051201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6202 %
Double Excitation Contribution : 4.3798 %
||T1||/||T2|| : 4.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.920113 |
| 5 3 | 2 1 | 58 | | 0.302438 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048388 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.075223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9859 %
Double Excitation Contribution : 65.0141 %
||T1||/||T2|| : 0.7336
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 | | -0.558206 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.597512 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.238969 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.394112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.118298
Printed all double excitations greater than 0.161263
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= 0.523693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168942 4.597139
2 0.335893 9.140114
3 0.527607 14.356921
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= 0.527607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168795 4.593149
2 0.335730 9.135675
3 0.527399 14.351249
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= 0.527399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168803 4.593352
2 0.335738 9.135902
3 0.527411 14.351590
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.743717512739522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5334 %
Double Excitation Contribution : 5.4666 %
||T1||/||T2|| : 4.1585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.965015 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064367 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049882 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.113174 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.064404 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.051546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6326 %
Double Excitation Contribution : 4.3674 %
||T1||/||T2|| : 4.6794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.919443 |
| 5 3 | 2 1 | 58 | | 0.304276 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048109 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.074481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7768 %
Double Excitation Contribution : 64.2232 %
||T1||/||T2|| : 0.7464
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 | | -0.564096 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.592970 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.234892 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.393522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.119627
Printed all double excitations greater than 0.160279
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= 0.335738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174965 4.761044
2 0.342726 9.326062
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= 0.342726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174772 4.755792
2 0.342507 9.320094
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= 0.342507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174778 4.755949
2 0.342514 9.320276
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.928614908059146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4200 %
Double Excitation Contribution : 5.5800 %
||T1||/||T2|| : 4.1135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.964137 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064128 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049699 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.116148 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.066398 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.052264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194340
Printed all double excitations greater than 0.047244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6611 %
Double Excitation Contribution : 4.3389 %
||T1||/||T2|| : 4.6954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.917947 |
| 5 3 | 2 1 | 58 | | 0.308347 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.047431 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.072749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041660
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178910 4.868386
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178819 4.865914
Converged root to diff. 0.000091 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.092309699497704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3629 %
Double Excitation Contribution : 5.6371 %
||T1||/||T2|| : 4.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.963632 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063860 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049526 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.117761 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.067435 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.052644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047485
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.600284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1274671089 3.4685564749
2 0.2939964741 8.0000510119
3 0.5212070714 14.1827658719
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.143661639956420
@@ 7 2 -108.977132274819922
@@ 7 3 -108.749921677509377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7451 %
Double Excitation Contribution (+/-): 0.2174 % / 1.0375 %
||T1||/||T2|| : 8.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.982904 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023351 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023322 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023286 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.040209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9746 %
Double Excitation Contribution (+/-): 0.1378 % / 0.8876 %
||T1||/||T2|| : 9.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.920926 |
| 5 3 | 2 1 | 58 | | 0.338263 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023405 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.027520 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.021403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6153 %
Double Excitation Contribution (+/-): 10.9982 % / 70.3864 %
||T1||/||T2|| : 0.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.143845 |
| 5 3 | 2 1 | 58 | | -0.093556 |
| 7 1 | 1 2 | 17 | | 0.375310 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.568647 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.302540 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.549266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.086291
Printed all double excitations greater than 0.180427
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= 0.521207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130360 3.547277
2 0.297011 8.082089
3 0.526301 14.321392
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= 0.526301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130188 3.542602
2 0.296829 8.077128
3 0.525991 14.312953
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= 0.525991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130198 3.542879
2 0.296840 8.077414
3 0.526010 14.313454
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.745118990733886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7384 %
Double Excitation Contribution (+/-): 0.2155 % / 1.0461 %
||T1||/||T2|| : 8.8468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.982686 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023123 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023335 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023500 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.040683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9795 %
Double Excitation Contribution (+/-): 0.1368 % / 0.8837 %
||T1||/||T2|| : 9.8484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.920076 |
| 5 3 | 2 1 | 58 | | 0.340331 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023221 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.027268 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.021237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8157 %
Double Excitation Contribution (+/-): 10.4139 % / 68.7704 %
||T1||/||T2|| : 0.5127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.145446 |
| 5 3 | 2 1 | 58 | | -0.099329 |
| 7 1 | 1 2 | 17 | | 0.401467 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.555004 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.294394 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.550052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.091248
Printed all double excitations greater than 0.177971
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= 0.296840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136635 3.718024
2 0.303745 8.265320
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= 0.303745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136473 3.713628
2 0.303570 8.260559
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= 0.303570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136477 3.713735
2 0.303574 8.260674
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.967554566704763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7280 %
Double Excitation Contribution (+/-): 0.2104 % / 1.0616 %
||T1||/||T2|| : 8.8100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.982191 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.022557 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023333 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023905 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9913 %
Double Excitation Contribution (+/-): 0.1347 % / 0.8740 %
||T1||/||T2|| : 9.9066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.918054 |
| 5 3 | 2 1 | 58 | | 0.345106 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022758 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.026656 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.020814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020087
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139981 3.809069
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139919 3.807378
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.131210191535644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7260 %
Double Excitation Contribution (+/-): 0.2073 % / 1.0667 %
||T1||/||T2|| : 8.8031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.981927 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023312 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.024056 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.022708 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022574
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.697900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1129249254 3.0728435318
2 0.1354099154 3.6846912345
3 0.6529809319 17.7685150184
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.158203823481244
@@ 8 2 -109.135718833449062
@@ 8 3 -108.618147817024095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6119 %
Double Excitation Contribution : 2.3881 %
||T1||/||T2|| : 6.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694792 |
| 7 2 | 1 1 | 25 | | -0.694792 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008431 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008431 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006529 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009229 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007469 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.007425 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006529 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009229 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007469 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.007425 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010682 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007096 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009451 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007057 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011197 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007077 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006276 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018222 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.008182 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008772 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010957 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.014280 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.013973 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009719 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010957 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012203 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007700 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011197 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007077 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006276 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.014280 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.013973 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009719 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010957 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018222 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.008182 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008772 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010957 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012203 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007700 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009451 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007057 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010682 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007096 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007233 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021751 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012988 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021751 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012988 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006295 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007569 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006297 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013038 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007639 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007639 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007932 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007932 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022359 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022359 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013108 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013108 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007267 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006856 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007233 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021751 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012988 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021751 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012988 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007639 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006295 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007569 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006297 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013038 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007639 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022359 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007932 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007932 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013108 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013108 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022359 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007267 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006856 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011197 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007077 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010957 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013362 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008698 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014593 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008201 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006276 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008738 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014767 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009437 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012203 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007700 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007109 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | 0.006342 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.009916 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010957 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007351 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006184 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006834 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006410 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011197 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007077 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.009916 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010957 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006276 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014767 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009437 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012203 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010957 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007700 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007109 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014593 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008738 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007351 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | -0.006342 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006184 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013362 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008698 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008201 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006834 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.006181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2384 %
Double Excitation Contribution : 3.7616 %
||T1||/||T2|| : 5.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690785 |
| 7 2 | 1 1 | 25 | | 0.690785 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.043231 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.070020 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.043231 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.070020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9366 %
Double Excitation Contribution : 23.0634 %
||T1||/||T2|| : 1.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.614020 |
| 7 2 | 2 1 | 26 | | 0.614022 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.141557 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.122725 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.122725 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.141556 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.186129 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107966 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107966 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.186129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.175427
Printed all double excitations greater than 0.096049
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= 0.652981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117161 3.188120
2 0.139357 3.792093
3 0.654916 17.821161
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= 0.654916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116991 3.183481
2 0.139197 3.787746
3 0.654840 17.819113
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.616288383834359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5802 %
Double Excitation Contribution : 2.4198 %
||T1||/||T2|| : 6.3503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694570 |
| 7 2 | 1 1 | 25 | | -0.694570 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008542 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008542 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006559 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009306 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007528 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.007494 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006559 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009306 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007528 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.007494 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010811 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007139 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009534 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007093 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011208 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007082 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006284 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.019252 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.008868 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009287 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010927 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015093 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.014587 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010174 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010927 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012214 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007702 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011208 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007082 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006284 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015093 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.014587 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.010174 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010927 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.019252 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.008868 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009287 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010927 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012214 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007702 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009534 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007093 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010811 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007139 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007241 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021769 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012999 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021769 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012999 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006305 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007527 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006298 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013059 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007657 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007657 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007999 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007999 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022374 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022374 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013118 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013118 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007276 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006868 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007241 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021769 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012999 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021769 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012999 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007657 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006305 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007527 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006298 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013059 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007657 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022374 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007999 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007999 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013118 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013118 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022374 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007276 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006868 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011208 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007082 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010927 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013395 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008695 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014672 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008215 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006284 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008742 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014340 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009217 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012214 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007702 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007088 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | 0.006356 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010548 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010927 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007350 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006858 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006407 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011208 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007082 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010548 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010927 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006284 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014340 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009217 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012214 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010927 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007702 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007088 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014672 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008742 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007350 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | -0.006356 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013395 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008695 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008215 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006858 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.006222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1989 %
Double Excitation Contribution : 3.8011 %
||T1||/||T2|| : 5.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690543 |
| 7 2 | 1 1 | 25 | | 0.690543 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.043202 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.069862 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.043202 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.069862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1592 %
Double Excitation Contribution : 22.8408 %
||T1||/||T2|| : 1.8380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.614801 |
| 7 2 | 2 1 | 26 | | 0.614802 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.141643 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.122304 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.122304 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.141643 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.185225 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.106860 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.106860 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.185225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.175681
Printed all double excitations greater than 0.095584
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= 0.139197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146322 3.981631
2 0.167111 4.547319
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= 0.167111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145280 3.953257
2 0.166101 4.519843
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= 0.166101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145316 3.954254
2 0.166137 4.520810
Converged root to diff. -0.000036 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.104992037496771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3108 %
Double Excitation Contribution : 2.6892 %
||T1||/||T2|| : 6.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.692772 |
| 7 2 | 1 1 | 25 | | -0.692772 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.006638 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.009337 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.006638 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.009337 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006829 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009915 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007996 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008002 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006829 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009915 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007996 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008002 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011659 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007433 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010059 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007326 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011247 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007100 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025996 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013276 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012663 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010748 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020376 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.018514 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013141 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010748 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012245 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007700 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011247 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007100 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020376 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.018514 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013141 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010748 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025996 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013276 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012663 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010748 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012245 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007700 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010059 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007326 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011659 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007433 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007293 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021823 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013056 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021823 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.013056 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007202 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013178 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007745 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007745 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008403 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008403 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022411 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022411 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013167 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013167 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007328 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006936 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007293 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021823 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.013056 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021823 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013056 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007745 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007202 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013178 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007745 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022411 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008403 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008403 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013167 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013167 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022411 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007328 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006936 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011247 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007100 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.009978 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009408 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010748 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013498 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008632 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015098 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008292 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008739 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.011277 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.007579 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012245 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007700 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006905 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.014646 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010748 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007305 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006954 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011247 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007100 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014646 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010748 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.011277 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.007579 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012245 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.009978 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009408 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010748 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007700 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006905 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015098 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008739 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007305 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013498 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008632 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008292 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.006559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8914 %
Double Excitation Contribution : 4.1086 %
||T1||/||T2|| : 4.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.688630 |
| 7 2 | 1 1 | 25 | | 0.688630 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.042502 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.068168 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.042502 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.068168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040539
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146097 3.975513
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146068 3.974702
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.125061144221647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3024 %
Double Excitation Contribution : 2.6976 %
||T1||/||T2|| : 6.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.692718 |
| 7 2 | 1 1 | 25 | | -0.692718 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.006672 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.009358 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.006672 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.009358 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006838 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009933 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.008009 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008016 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006838 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009933 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.008009 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008016 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011679 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007441 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010071 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007332 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011246 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007100 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.026165 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013390 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012751 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010744 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020511 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.018614 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013219 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010744 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012245 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007699 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011246 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007100 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020511 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.018614 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013219 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010744 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.026165 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013390 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012751 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010744 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012245 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007699 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010071 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007332 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011679 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007441 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007295 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021822 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013057 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021822 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.013057 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007192 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013180 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007746 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007746 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008412 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008412 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022409 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022409 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013168 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013168 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007331 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006937 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007295 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021822 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.013057 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021822 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013057 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007746 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007192 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013180 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007746 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022409 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008412 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008412 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013168 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013168 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022409 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007331 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006937 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011246 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007100 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010169 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009530 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010744 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013498 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008629 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015105 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008294 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008738 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.011193 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.007531 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012245 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007699 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006900 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.014754 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010744 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007302 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006954 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011246 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007100 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014754 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010744 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.011193 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.007531 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012245 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010169 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009530 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010744 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007699 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006900 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015105 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008738 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007302 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013498 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008629 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008294 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.006570
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.699438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0836598241 2.2764996169
2 0.1131679269 3.0794559404
3 0.6072162956 16.5231959176
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.187468924760807
@@ 8 2 -109.157960821928185
@@ 8 3 -108.663912453293378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3360 %
Double Excitation Contribution (+/-): 0.1142 % / 0.5498 %
||T1||/||T2|| : 12.2312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.698631 |
| 7 2 | 1 1 | 25 | | 0.698631 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004250 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005073 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004250 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005073 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003705 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005796 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004377 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004432 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003705 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005796 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004377 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004432 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005589 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003810 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003650 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.003667 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.011570 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006189 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005872 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006360 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.011570 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004230 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006189 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003883 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005872 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.003650 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.003667 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005589 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003810 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003658 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011398 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006680 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005474 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004069 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003402 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003634 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003707 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006660 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003728 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004133 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003481 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003480 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006039 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014475 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003729 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004319 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005195 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004095 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003516 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004736 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005280 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003446 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011352 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006571 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003760 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003311 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003658 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005474 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004069 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011398 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006680 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003728 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003402 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003634 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003707 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006660 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004133 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003481 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003480 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011352 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005195 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004319 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004095 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003446 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003516 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006571 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006039 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014475 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003729 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004736 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005280 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003760 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003311 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005571 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005745 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003675 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005739 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003957 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007195 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004243 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004311 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005522 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004329 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006298 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003876 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003616 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.006357 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003780 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003562 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | -0.003292 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005571 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005745 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003675 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.006357 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005522 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004329 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006298 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006360 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004230 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003883 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005739 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003876 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003616 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007195 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004311 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003780 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003957 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004243 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003562 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8611 %
Double Excitation Contribution (+/-): 0.1312 % / 1.0077 %
||T1||/||T2|| : 9.3169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.698607 |
| 7 2 | 1 1 | 25 | | 0.698607 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023258 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.035824 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023258 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.035824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7688 %
Double Excitation Contribution (+/-): 0.7992 % / 96.4320 %
||T1||/||T2|| : 0.1687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.039290 |
| 6 3 | 2 1 | 42 | | -0.056219 |
| 7 2 | 2 1 | 26 | | -0.056219 |
| 8 1 | 1 3 | 17 | | -0.128525 |
| 8 1 | 2 3 | 18 | | 0.043684 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672981 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.033279
Printed all double excitations greater than 0.197212
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= 0.607216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089115 2.424930
2 0.118859 3.234330
3 0.612571 16.668895
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= 0.612571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088835 2.417334
2 0.118565 3.226306
3 0.612274 16.660822
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= 0.612274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088851 2.417751
2 0.118581 3.226741
3 0.612290 16.661257
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.658838808754027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3324 %
Double Excitation Contribution (+/-): 0.1122 % / 0.5554 %
||T1||/||T2|| : 12.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.698422 |
| 7 2 | 1 1 | 25 | | 0.698422 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004368 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005149 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004368 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005149 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003740 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005858 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004423 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004479 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003740 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005858 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004423 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004479 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005622 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003822 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004122 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004012 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.011970 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006489 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006094 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006103 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.011970 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004132 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006489 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003790 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006094 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004122 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004012 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005622 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003822 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003663 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011389 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006684 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005479 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004075 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003405 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003602 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003712 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006672 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003726 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004149 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003481 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003495 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005682 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014477 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003736 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004342 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005257 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004131 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003520 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004517 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005276 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003449 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011340 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006572 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003767 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003319 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003663 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005479 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004075 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011389 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006684 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003726 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003405 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003602 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003712 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006672 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004149 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003481 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003495 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011340 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005257 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004342 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004131 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003449 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003520 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006572 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005682 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014477 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003736 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004517 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005276 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003767 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003319 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005572 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005747 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003678 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005728 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003960 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007191 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004250 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004293 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005222 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004175 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006297 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003876 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003596 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005844 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003770 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003563 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | -0.003285 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005572 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005747 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003678 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005844 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005222 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004175 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006297 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006103 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004132 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003790 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005728 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003876 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003596 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007191 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004293 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003770 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003960 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004250 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003563 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8600 %
Double Excitation Contribution (+/-): 0.1294 % / 1.0106 %
||T1||/||T2|| : 9.3125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.698421 |
| 7 2 | 1 1 | 25 | | 0.698421 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023005 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.035571 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023005 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.035571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8931 %
Double Excitation Contribution (+/-): 0.7943 % / 96.3126 %
||T1||/||T2|| : 0.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.040357 |
| 6 3 | 2 1 | 42 | | -0.059061 |
| 7 2 | 2 1 | 26 | | -0.059061 |
| 8 1 | 1 3 | 17 | | -0.130304 |
| 8 1 | 2 3 | 18 | | 0.043900 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672216 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.034018
Printed all double excitations greater than 0.197086
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= 0.118581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106366 2.894370
2 0.137411 3.739147
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= 0.137411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105918 2.882165
2 0.136911 3.725535
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= 0.136911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105929 2.882485
2 0.136924 3.725881
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.134205133219098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3200 %
Double Excitation Contribution (+/-): 0.1060 % / 0.5740 %
||T1||/||T2|| : 12.0859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.697675 |
| 7 2 | 1 1 | 25 | | 0.697675 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004761 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005394 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004761 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005394 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003881 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006075 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004581 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004636 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003308 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003881 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003308 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006075 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004581 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004636 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005691 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003848 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005559 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005053 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003781 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013117 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007373 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006757 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005237 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013117 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003812 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007373 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003438 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006757 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005559 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005053 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003781 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005691 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003848 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003679 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011310 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006685 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005482 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004089 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003400 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003480 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003719 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006699 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003700 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004172 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003440 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003538 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004466 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014379 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003731 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004420 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005450 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004222 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003527 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003746 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005244 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003450 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011252 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006563 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003783 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003335 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003679 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005482 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004089 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011310 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006685 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003700 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003400 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003480 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003719 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006699 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004172 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003440 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003538 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011252 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005450 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004420 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004222 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003450 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003527 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006563 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004466 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014379 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003731 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003746 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005244 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003783 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003335 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005553 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005731 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003680 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004300 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003741 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005699 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003926 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007111 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004262 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004211 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004210 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003631 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006271 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003870 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003509 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004224 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004045 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003715 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003531 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005553 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005731 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003680 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004224 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004045 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004210 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003631 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006271 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005237 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004300 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003812 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003741 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003438 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005699 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003870 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003509 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007111 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004211 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003715 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003926 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004262 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8621 %
Double Excitation Contribution (+/-): 0.1234 % / 1.0145 %
||T1||/||T2|| : 9.3210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.697774 |
| 7 2 | 1 1 | 25 | | 0.697774 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021921 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.034424 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021921 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.034424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021335
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106664 2.902488
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106648 2.902036
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.164480901486485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3195 %
Double Excitation Contribution (+/-): 0.1058 % / 0.5747 %
||T1||/||T2|| : 12.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.697643 |
| 7 2 | 1 1 | 25 | | 0.697643 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004777 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005408 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004777 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005408 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003888 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006084 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004591 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004643 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003313 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003888 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003313 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006084 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004591 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004643 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005690 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003848 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005612 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005099 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003811 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013157 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007411 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006784 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005207 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013157 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003804 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007411 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003420 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006784 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005612 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005099 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003811 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005690 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003848 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003680 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011306 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006685 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005482 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004090 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003399 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003478 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003719 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006700 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003700 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004170 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003437 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003540 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004419 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014369 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003728 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004426 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005460 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004222 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003527 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003718 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005243 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003449 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011249 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006562 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003784 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003335 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003680 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005482 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004090 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011306 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006685 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003700 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003399 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003478 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003719 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006700 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004170 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003437 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003540 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011249 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005460 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004426 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004222 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003449 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003527 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006562 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004419 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014369 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003728 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003718 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005243 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003784 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003335 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005551 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005729 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003680 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004359 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003783 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005699 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003920 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007102 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004262 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004207 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004173 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003610 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006269 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003870 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003505 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004161 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004088 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003713 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003527 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005551 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005729 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003680 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004161 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004088 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004173 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003610 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006269 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005207 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004359 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003804 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003783 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003420 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005699 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003870 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003505 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007102 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004207 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003713 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003920 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004262 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6393106390
Total MP2 energy: -109.3186418916
Total CC2 energy: -109.3662164487
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5408340 | 14.71684 | 118699.340 | 91.95 |
| ^1Ag | 2 | 0.6157933 | 16.75659 | 135151.014 | 84.52 |
| ^1Ag | 3 | 0.6350472 | 17.28051 | 139376.758 | 88.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5202463 | 14.15662 | 114180.856 | 96.97 |
| ^3Ag | 2 | 0.5731770 | 15.59694 | 125797.803 | 95.75 |
| ^3Ag | 3 | 0.6276104 | 17.07815 | 137744.565 | 96.39 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4491538 | 12.22210 | 98577.869 | 79.14 |
| ^1B3u | 2 | 0.5730477 | 15.59342 | 125769.425 | 95.25 |
| ^1B3u | 3 | 0.6279795 | 17.08819 | 137825.573 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3908208 | 10.63478 | 85775.259 | 95.35 |
| ^3B3u | 2 | 0.5560172 | 15.13000 | 122031.666 | 98.52 |
| ^3B3u | 3 | 0.6180358 | 16.81761 | 135643.188 | 96.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4491538 | 12.22210 | 98577.869 | 79.14 |
| ^1B2u | 2 | 0.5730477 | 15.59342 | 125769.425 | 95.25 |
| ^1B2u | 3 | 0.6279795 | 17.08819 | 137825.573 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3908208 | 10.63478 | 85775.259 | 95.35 |
| ^3B2u | 2 | 0.5560172 | 15.13000 | 122031.666 | 98.52 |
| ^3B2u | 3 | 0.6180358 | 16.81761 | 135643.188 | 96.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6350472 | 17.28051 | 139376.758 | 83.22 |
| ^1B1g | 2 | 0.6424038 | 17.48070 | 140991.328 | 84.61 |
| ^1B1g | 3 | 0.8810722 | 23.97519 | 193372.991 | 18.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6351947 | 17.28453 | 139409.121 | 95.89 |
| ^3B1g | 2 | 0.6418709 | 17.46620 | 140874.389 | 95.08 |
| ^3B1g | 3 | 0.8811738 | 23.97796 | 193395.289 | 44.75 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2722709 | 7.40887 | 59756.562 | 96.78 |
| ^1B1u | 2 | 0.3523161 | 9.58701 | 77324.435 | 95.81 |
| ^1B1u | 3 | 0.5006750 | 13.62406 | 109885.459 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1550316 | 4.21863 | 34025.510 | 99.28 |
| ^3B1u | 2 | 0.2012892 | 5.47736 | 44177.870 | 99.24 |
| ^3B1u | 3 | 0.3668299 | 9.98195 | 80509.851 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2359364 | 6.42016 | 51782.063 | 93.60 |
| ^1B2g | 2 | 0.4436162 | 12.07141 | 97362.507 | 97.08 |
| ^1B2g | 3 | 0.6477735 | 17.62681 | 142169.846 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2019272 | 5.49472 | 44317.904 | 98.23 |
| ^3B2g | 2 | 0.4004489 | 10.89677 | 87888.384 | 99.19 |
| ^3B2g | 3 | 0.6410161 | 17.44293 | 140686.760 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2359364 | 6.42016 | 51782.063 | 93.60 |
| ^1B3g | 2 | 0.4436162 | 12.07141 | 97362.507 | 97.08 |
| ^1B3g | 3 | 0.6477735 | 17.62681 | 142169.846 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2019272 | 5.49472 | 44317.904 | 98.23 |
| ^3B3g | 2 | 0.4004489 | 10.89677 | 87888.384 | 99.19 |
| ^3B3g | 3 | 0.6410161 | 17.44293 | 140686.760 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2427767 | 6.60629 | 53283.316 | 97.31 |
| ^1Au | 2 | 0.2722710 | 7.40887 | 59756.583 | 96.78 |
| ^1Au | 3 | 0.7513311 | 20.44476 | 164898.120 | 93.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2012875 | 5.47731 | 44177.497 | 99.24 |
| ^3Au | 2 | 0.2399480 | 6.52932 | 52662.502 | 99.00 |
| ^3Au | 3 | 0.7483909 | 20.36475 | 164252.823 | 98.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8253824586
2 ^1Ag -108.7504231117
3 ^1Ag -108.7311692062
1 ^3Ag -108.8459701838
2 ^3Ag -108.7930394789
3 ^3Ag -108.7386060272
1 ^1B3u -108.9170626270
2 ^1B3u -108.7931687763
3 ^1B3u -108.7382369267
1 ^3B3u -108.9753956088
2 ^3B3u -108.8101992614
3 ^3B3u -108.7481806039
1 ^1B2u -108.9170626270
2 ^1B2u -108.7931687763
3 ^1B2u -108.7382369267
1 ^3B2u -108.9753956088
2 ^3B2u -108.8101992614
3 ^3B2u -108.7481806039
1 ^1B1g -108.7311692078
2 ^1B1g -108.7238126867
3 ^1B1g -108.4851442661
1 ^3B1g -108.7310217492
2 ^3B1g -108.7243454990
3 ^3B1g -108.4850426657
1 ^1B1u -109.0939455168
2 ^1B1u -109.0139003963
3 ^1B1u -108.8655414555
1 ^3B1u -109.2111848175
2 ^3B1u -109.1649272605
3 ^3B1u -108.9993865740
1 ^1B2g -109.1302800056
2 ^1B2g -108.9226002233
3 ^1B2g -108.7184429601
1 ^3B2g -109.1642892206
2 ^3B2g -108.9657675039
3 ^3B2g -108.7252003976
1 ^1B3g -109.1302800056
2 ^1B3g -108.9226002233
3 ^1B3g -108.7184429601
1 ^3B3g -109.1642892206
2 ^3B3g -108.9657675039
3 ^3B3g -108.7252003976
1 ^1Au -109.1234397953
2 ^1Au -109.0939454213
3 ^1Au -108.6148853260
1 ^3Au -109.1649289587
2 ^3Au -109.1262684324
3 ^3Au -108.6178255141
Total SCF energy: -108.6393106390
Total RSTAR energy: -109.3662164487
Total CCSD energy: -109.2138289881
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2928719 | 7.96945 | 64277.957 | 1.28 |
| ^1Ag | 2 | 0.4246446 | 11.55517 | 93198.715 | 11.96 |
| ^1Ag | 3 | 0.4319711 | 11.75453 | 94806.699 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4805853 | 13.07739 | 105476.279 | 15.52 |
| ^3Ag | 2 | 0.5213804 | 14.18748 | 114429.777 | 38.97 |
| ^3Ag | 3 | 0.5259203 | 14.31102 | 115426.166 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3784685 | 10.29865 | 83064.244 | 30.43 |
| ^1B3u | 2 | 0.4808376 | 13.08426 | 105531.659 | 27.38 |
| ^1B3u | 3 | 0.5056871 | 13.76045 | 110985.487 | 43.61 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3613957 | 9.83408 | 79317.196 | 9.42 |
| ^3B3u | 2 | 0.3696168 | 10.05778 | 81121.504 | 83.98 |
| ^3B3u | 3 | 0.4295927 | 11.68981 | 94284.700 | 43.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3784685 | 10.29865 | 83064.244 | 30.43 |
| ^1B2u | 2 | 0.4808376 | 13.08426 | 105531.659 | 27.38 |
| ^1B2u | 3 | 0.5056871 | 13.76045 | 110985.487 | 43.61 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3613957 | 9.83408 | 79317.196 | 9.42 |
| ^3B2u | 2 | 0.3696168 | 10.05778 | 81121.504 | 83.98 |
| ^3B2u | 3 | 0.4295927 | 11.68981 | 94284.700 | 43.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3537113 | 9.62498 | 77630.665 | 0.03 |
| ^1B1g | 2 | 0.4246444 | 11.55516 | 93198.677 | 6.88 |
| ^1B1g | 3 | 0.4319709 | 11.75453 | 94806.659 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2917466 | 7.93883 | 64030.972 | 0.30 |
| ^3B1g | 2 | 0.3514267 | 9.56281 | 77129.256 | 1.22 |
| ^3B1g | 3 | 0.4476026 | 12.17989 | 98237.407 | 16.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1879301 | 5.11384 | 41245.891 | 95.07 |
| ^1B1u | 2 | 0.3043876 | 8.28281 | 66805.367 | 95.38 |
| ^1B1u | 3 | 0.5406369 | 14.71148 | 118656.088 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0448855 | 1.22140 | 9851.233 | 99.41 |
| ^3B1u | 2 | 0.1117654 | 3.04129 | 24529.671 | 99.29 |
| ^3B1u | 3 | 0.3166665 | 8.61693 | 69500.271 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1902521 | 5.17702 | 41755.520 | 94.63 |
| ^1B2g | 2 | 0.3642416 | 9.91152 | 79941.780 | 95.98 |
| ^1B2g | 3 | 0.5936765 | 16.15476 | 130296.928 | 63.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1468968 | 3.99726 | 32240.115 | 98.80 |
| ^3B2g | 2 | 0.3176350 | 8.64329 | 69712.826 | 99.07 |
| ^3B2g | 3 | 0.6002841 | 16.33456 | 131747.140 | 94.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1902521 | 5.17702 | 41755.520 | 94.63 |
| ^1B3g | 2 | 0.3642416 | 9.91152 | 79941.780 | 95.98 |
| ^1B3g | 3 | 0.5936765 | 16.15476 | 130296.928 | 63.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1468968 | 3.99726 | 32240.115 | 98.80 |
| ^3B3g | 2 | 0.3176350 | 8.64329 | 69712.826 | 99.07 |
| ^3B3g | 3 | 0.6002841 | 16.33456 | 131747.140 | 94.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1648985 | 4.48712 | 36191.037 | 96.60 |
| ^1Au | 2 | 0.1879304 | 5.11385 | 41245.949 | 95.07 |
| ^1Au | 3 | 0.6978997 | 18.99082 | 153171.274 | 85.79 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1117650 | 3.04128 | 24529.584 | 99.29 |
| ^3Au | 2 | 0.1507927 | 4.10328 | 33095.162 | 98.87 |
| ^3Au | 3 | 0.6994381 | 19.03268 | 153508.915 | 96.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9209570638
2 ^1Ag -108.7891843934
3 ^1Ag -108.7818578773
1 ^3Ag -108.7332436949
2 ^3Ag -108.6924485576
3 ^3Ag -108.6879086755
1 ^1B3u -108.8353604417
2 ^1B3u -108.7329913676
3 ^1B3u -108.7081418955
1 ^3B3u -108.8524332467
2 ^3B3u -108.8442122142
3 ^3B3u -108.7842362816
1 ^1B2u -108.8353604417
2 ^1B2u -108.7329913676
3 ^1B2u -108.7081418955
1 ^3B2u -108.8524332467
2 ^3B2u -108.8442122142
3 ^3B2u -108.7842362816
1 ^1B1g -108.8601176497
2 ^1B1g -108.7891845687
3 ^1B1g -108.7818580607
1 ^3B1g -108.9220824111
2 ^3B1g -108.8624022385
3 ^3B1g -108.7662264224
1 ^1B1u -109.0258988769
2 ^1B1u -108.9094413387
3 ^1B1u -108.6731920686
1 ^3B1u -109.1689434675
2 ^3B1u -109.1020635836
3 ^3B1u -108.8971624503
1 ^1B2g -109.0235768400
2 ^1B2g -108.8495874361
3 ^1B2g -108.6201524977
1 ^3B2g -109.0669322129
2 ^3B2g -108.8961939787
3 ^3B2g -108.6135448427
1 ^1B3g -109.0235768400
2 ^1B3g -108.8495874361
3 ^1B3g -108.6201524977
1 ^3B3g -109.0669322129
2 ^3B3g -108.8961939787
3 ^3B3g -108.6135448427
1 ^1Au -109.0489304871
2 ^1Au -109.0258986143
3 ^1Au -108.5159293044
1 ^3Au -109.1020639809
2 ^3Au -109.0630363346
3 ^3Au -108.5143909001
Total SCF energy: -108.6393106390
Total RSTAR energy: -109.2138289881
Total CC3 energy: -109.2711287489
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2192297 | 5.96554 | 48115.362 | 0.91 |
| ^1Ag | 2 | 0.3441519 | 9.36485 | 75532.604 | 1.04 |
| ^1Ag | 3 | 0.3540751 | 9.63487 | 77710.495 | 3.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3861071 | 10.50651 | 84740.709 | 3.35 |
| ^3Ag | 2 | 0.4241551 | 11.54185 | 93091.283 | 9.05 |
| ^3Ag | 3 | 0.5012104 | 13.63863 | 110002.970 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2948396 | 8.02299 | 64709.804 | 10.60 |
| ^1B3u | 2 | 0.3903730 | 10.62259 | 85676.964 | 2.38 |
| ^1B3u | 3 | 0.4600112 | 12.51754 | 100960.777 | 47.75 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2673704 | 7.27552 | 58681.016 | 2.83 |
| ^3B3u | 2 | 0.3025940 | 8.23400 | 66411.699 | 27.35 |
| ^3B3u | 3 | 0.3640289 | 9.90573 | 79895.114 | 14.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2948396 | 8.02299 | 64709.804 | 10.60 |
| ^1B2u | 2 | 0.3903730 | 10.62259 | 85676.964 | 2.38 |
| ^1B2u | 3 | 0.4600112 | 12.51754 | 100960.777 | 47.75 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2673704 | 7.27552 | 58681.016 | 2.83 |
| ^3B2u | 2 | 0.3025940 | 8.23400 | 66411.699 | 27.35 |
| ^3B2u | 3 | 0.3640289 | 9.90573 | 79895.114 | 14.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2872099 | 7.81538 | 63035.280 | 0.03 |
| ^1B1g | 2 | 0.3441512 | 9.36483 | 75532.451 | 0.55 |
| ^1B1g | 3 | 0.3540714 | 9.63477 | 77709.699 | 2.14 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2220503 | 6.04229 | 48734.397 | 0.27 |
| ^3B1g | 2 | 0.2732369 | 7.43515 | 59968.565 | 0.84 |
| ^3B1g | 3 | 0.3687627 | 10.03454 | 80934.054 | 4.58 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1661380 | 4.52085 | 36463.087 | 95.89 |
| ^1B1u | 2 | 0.2309621 | 6.28480 | 50690.331 | 96.27 |
| ^1B1u | 3 | 0.4564294 | 12.42008 | 100174.684 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0533531 | 1.45181 | 11709.658 | 99.34 |
| ^3B1u | 2 | 0.1066490 | 2.90207 | 23406.754 | 99.32 |
| ^3B1u | 3 | 0.3085642 | 8.39646 | 67722.005 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1788190 | 4.86591 | 39246.245 | 94.36 |
| ^1B2g | 2 | 0.3425138 | 9.32028 | 75173.098 | 95.66 |
| ^1B2g | 3 | 0.5274112 | 14.35159 | 115753.386 | 35.78 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1399186 | 3.80738 | 30708.574 | 98.73 |
| ^3B2g | 2 | 0.3035742 | 8.26067 | 66626.831 | 98.99 |
| ^3B2g | 3 | 0.5260098 | 14.31345 | 115445.797 | 20.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1788190 | 4.86591 | 39246.245 | 94.36 |
| ^1B3g | 2 | 0.3425138 | 9.32028 | 75173.098 | 95.66 |
| ^1B3g | 3 | 0.5274112 | 14.35159 | 115753.386 | 35.78 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1399186 | 3.80738 | 30708.574 | 98.73 |
| ^3B3g | 2 | 0.3035742 | 8.26067 | 66626.831 | 98.99 |
| ^3B3g | 3 | 0.5260098 | 14.31345 | 115445.797 | 20.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1460676 | 3.97470 | 32058.133 | 97.30 |
| ^1Au | 2 | 0.1661367 | 4.52081 | 36462.793 | 95.89 |
| ^1Au | 3 | 0.6548404 | 17.81911 | 143720.846 | 77.16 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1066478 | 2.90204 | 23406.497 | 99.32 |
| ^3Au | 2 | 0.1369236 | 3.72588 | 30051.260 | 98.86 |
| ^3Au | 3 | 0.6122899 | 16.66126 | 134382.108 | 2.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -109.0518990279
2 ^1Ag -108.9269768777
3 ^1Ag -108.9170536785
1 ^3Ag -108.8850216648
2 ^3Ag -108.8469736491
3 ^3Ag -108.7699183357
1 ^1B3u -108.9762891835
2 ^1B3u -108.8807557728
3 ^1B3u -108.8111175971
1 ^3B3u -109.0037583655
2 ^3B3u -108.9685347826
3 ^3B3u -108.9070998205
1 ^1B2u -108.9762891835
2 ^1B2u -108.8807557728
3 ^1B2u -108.8111175971
1 ^3B2u -109.0037583655
2 ^3B2u -108.9685347826
3 ^3B2u -108.9070998205
1 ^1B1g -108.9839188756
2 ^1B1g -108.9269775753
3 ^1B1g -108.9170573033
1 ^3B1g -109.0490784940
2 ^3B1g -108.9978918573
3 ^3B1g -108.9023660626
1 ^1B1u -109.1049906995
2 ^1B1u -109.0401666044
3 ^1B1u -108.8146992999
1 ^3B1u -109.2177756215
2 ^3B1u -109.1644797298
3 ^3B1u -108.9625645858
1 ^1B2g -109.0923096995
2 ^1B2g -108.9286149081
3 ^1B2g -108.7437175127
1 ^3B2g -109.1312101915
2 ^3B2g -108.9675545667
3 ^3B2g -108.7451189907
1 ^1B3g -109.0923096995
2 ^1B3g -108.9286149081
3 ^1B3g -108.7437175127
1 ^3B3g -109.1312101915
2 ^3B3g -108.9675545667
3 ^3B3g -108.7451189907
1 ^1Au -109.1250611442
2 ^1Au -109.1049920375
3 ^1Au -108.6162883838
1 ^3Au -109.1644809015
2 ^3Au -109.1342051332
3 ^3Au -108.6588388088
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 147048.928 36861.807
Date and time (Linux) : Fri Jan 24 06:20:47 2020
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 40 hours 50 minutes 52 seconds
Total wall time used in DALTON: 10 hours 14 minutes 23 seconds
Date and time (Linux) : Fri Jan 24 06:20:47 2020
Host name : nazare090.cluster
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