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BSE-PES/Data/diatomics/F2/QZ/f2_f2-30.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) : Wed Jan 22 20:03:03 2020
Host name : nazare065.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5000000000
F / 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 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.940426 0.000000 1.000000 0.000000
IC 23.940426 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21109.86 MHz ( 0.704149 cm-1)
@ Nuclear repulsion energy : 27.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F 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 2.43 seconds
Total CPU time used in HERMIT: 2.73 seconds
Total wall time used in HERMIT: 1.06 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
-26.384509 -1.713452 -0.797572
Huckel EHT eigenvalues for symmetry : 2
-0.780948
Huckel EHT eigenvalues for symmetry : 3
-0.780948
Huckel EHT eigenvalues for symmetry : 5
-26.383495 -1.489650 -0.601723
Huckel EHT eigenvalues for symmetry : 6
-0.679052
Huckel EHT eigenvalues for symmetry : 7
-0.679052
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:03:04 2020
Host name : nazare065.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 18
@ 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 9 | 3 1 1 0 2 1 1 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 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.648213812 1.84D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002300
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.727883702 3.40D-01 -7.97D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001509
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.731760338 6.49D-02 -3.88D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002379
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.732125013 2.36D-02 -3.65D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001903
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.732154073 5.37D-03 -2.91D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002072
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.732155453 8.25D-04 -1.38D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002025
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.732155497 7.76D-05 -4.36D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002029
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.732155497 6.25D-06 -2.72D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002029
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.732155497 6.46D-07 -3.04D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.732155497147 6.46D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.44059481 -1.69802106 -0.69067129 0.45182673 0.67022347
1.47053330 1.77338962 1.99466028 2.18216474 3.92772857
4.23591959 5.07381963 5.20139232 5.24450388 6.15960287
11.03851021 11.78857191 11.79190370 11.91768455 14.14450843
14.86570162 14.88181342 15.00457427
2 B3u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962
4.45911862 5.11950754 5.29664033 11.64912170 11.87023712
14.28213809 14.87607459 15.00427625 15.13952538 31.17493138
33.75475754
3 B2u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962
4.45911862 5.11950754 5.29664033 11.64912170 11.87023712
14.28213809 14.87607459 15.00427625 15.13952538 31.17493138
33.75475754
4 B1g 1.47053330 4.23591959 5.20139232 11.78857191 11.91768455
14.88181342 15.00457427 31.20218817
5 B1u -26.44042497 -1.53570966 -0.02129679 0.52101793 0.87886569
1.68197412 2.02024030 2.30789077 3.16272101 4.71652868
5.10721412 5.33783250 5.43222026 5.56866486 7.09207860
11.20724553 11.91882713 11.92992244 12.41796705 14.60529422
14.90529860 14.94372165
6 B2g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802
5.01285137 5.24111467 5.91253658 11.89064889 12.15004742
14.33777787 14.86340463 15.17554417 15.85450194 31.51997375
34.12406833
7 B3g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802
5.01285137 5.24111467 5.91253658 11.89064889 12.15004742
14.33777787 14.86340463 15.17554417 15.85450194 31.51997375
34.12406833
8 Au 1.68197412 4.71652868 5.33783250 11.91882713 11.92992244
14.90529860 15.28770830 31.34375476
E(LUMO) : -0.02129679 au (symmetry 5)
- E(HOMO) : -0.69067129 au (symmetry 1)
------------------------------------------
gap : 0.66937449 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.487 0.305
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.732155497147
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -225.732155497147
@ Final gradient norm: 0.000000645804
Date and time (Linux) : Wed Jan 22 20:03:05 2020
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0049 0.0016 -0.0863 -0.0180 0.0000 0.0821
2 F :s 0.0039 0.6648 0.1263 -0.0483 -0.0210 0.0000 0.6195
3 F :s -0.0001 0.0033 -0.0013 0.8709 0.2463 -0.0000 -0.7360
4 F :s -0.0013 0.0031 -0.0016 -0.0529 -0.0237 0.0000 0.9816
5 F :s -0.0017 -0.0207 0.0652 -3.1267 -0.5471 0.0000 0.9024
6 F :pz -0.0038 -0.0515 0.6293 0.0656 -0.2795 0.0000 -0.2456
7 F :pz 0.0019 0.0011 -0.0121 -0.1026 0.6301 -0.0000 0.1958
8 F :pz 0.0024 -0.0050 0.0329 0.5047 -2.8661 0.0000 -0.9022
9 F :pz 0.0009 0.0069 0.0052 -0.3019 1.3075 -0.0000 0.4189
10 F :dxx -0.0006 0.0015 0.0007 0.0319 0.0071 -0.0034 -0.0226
11 F :dyy -0.0006 0.0015 0.0007 0.0319 0.0071 0.0034 -0.0226
12 F :dzz -0.0001 0.0012 -0.0012 0.0310 0.0057 0.0000 -0.0304
13 F :dxx 0.0013 -0.0019 0.0006 0.0581 0.0110 -0.0284 -0.0331
14 F :dyy 0.0013 -0.0019 0.0006 0.0581 0.0110 0.0284 -0.0331
15 F :dzz -0.0008 0.0011 -0.0035 0.0662 0.0382 -0.0000 -0.0911
16 F :dxx 0.0001 0.0012 -0.0009 0.5708 0.1488 -0.3598 -0.2160
17 F :dyy 0.0001 0.0012 -0.0009 0.5708 0.1488 0.3598 -0.2160
18 F :dzz 0.0001 0.0061 -0.0194 0.5796 0.1868 -0.0000 -0.7224
19 F :fxxz -0.0001 -0.0002 0.0002 -0.0029 0.0130 -0.0012 0.0009
20 F :fyyz -0.0001 -0.0002 0.0002 -0.0029 0.0130 0.0012 0.0009
21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 0.0109 0.0000 0.0058
22 F :fxxz -0.0001 0.0007 -0.0032 -0.0557 0.2871 0.0093 0.1081
23 F :fyyz -0.0001 0.0007 -0.0032 -0.0557 0.2871 -0.0093 0.1081
24 F :fzzz -0.0001 -0.0012 0.0004 -0.0516 0.3001 0.0000 0.0788
25 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 0.0078 -0.0117
26 F :g500 -0.0003 0.0006 0.0002 0.0216 0.0069 -0.0000 -0.0233
27 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 0.0070 -0.0155
28 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 -0.0078 -0.0117
29 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 -0.0070 -0.0155
Orbital 8 9 10 11 12 13
1 F :s -0.2165 0.0074 0.1065 0.0000 -0.3668 0.0000
2 F :s -1.2415 -0.0123 0.2113 0.0000 -0.7834 0.0000
3 F :s 2.2056 0.0798 -1.5433 -0.0000 5.0158 0.0000
4 F :s -2.2839 -0.0583 2.4845 0.0000 -8.1163 -0.0000
5 F :s -3.5114 -0.0183 0.8383 0.0000 -2.6256 -0.0000
6 F :pz -0.1053 0.7294 0.2271 -0.0000 0.2697 -0.0000
7 F :pz 0.0775 1.7699 -0.5668 0.0000 -0.5461 0.0000
8 F :pz -0.2615 -7.3810 3.0321 0.0000 3.0513 -0.0000
9 F :pz 0.2244 0.8971 -0.3639 -0.0000 -0.3260 0.0000
10 F :dxx 0.0738 0.0002 -0.0591 -0.0046 0.1540 -0.0741
11 F :dyy 0.0738 0.0002 -0.0591 0.0046 0.1540 0.0741
12 F :dzz 0.0657 -0.0084 -0.0160 -0.0000 0.1562 -0.0000
13 F :dxx 0.1655 0.0008 -0.0860 -0.0044 0.3695 -0.0207
14 F :dyy 0.1655 0.0008 -0.0860 0.0044 0.3695 0.0207
15 F :dzz 0.1534 0.0349 -0.1880 0.0000 0.3890 0.0000
16 F :dxx 1.3405 0.1009 -0.3616 -0.0127 1.3167 0.2381
17 F :dyy 1.3405 0.1009 -0.3616 0.0127 1.3167 -0.2381
18 F :dzz 0.9933 -0.0820 -0.5071 -0.0000 1.2944 0.0000
19 F :fxxz -0.0014 0.0297 -0.0451 0.0353 -0.0352 -0.0017
20 F :fyyz -0.0014 0.0297 -0.0451 -0.0353 -0.0352 0.0017
21 F :fzzz -0.0008 0.0286 -0.0165 -0.0000 -0.0312 -0.0000
22 F :fxxz 0.0228 0.7829 -0.2352 -0.3590 -0.4280 0.0344
23 F :fyyz 0.0228 0.7829 -0.2352 0.3590 -0.4280 -0.0344
24 F :fzzz 0.0302 0.8181 -0.5848 -0.0000 -0.4714 0.0000
25 F :g500 0.0244 0.0008 -0.0283 -0.0032 0.0552 -0.0481
26 F :g500 0.0487 0.0015 -0.0566 -0.0000 0.1103 0.0000
27 F :g500 0.0512 -0.0007 -0.0259 0.0004 0.1115 -0.0486
28 F :g500 0.0244 0.0008 -0.0283 0.0032 0.0552 0.0481
29 F :g500 0.0512 -0.0007 -0.0259 -0.0004 0.1115 0.0486
30 F :g500 0.0257 -0.0040 0.0104 -0.0000 0.0556 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759
2 F :px -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599
3 F :px 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771
4 F :px -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763
5 F :dxz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338
6 F :dxz -0.0024 0.0006 -0.0500 0.0103 0.0021 0.0000 -0.0147
7 F :dxz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301
8 F :fxxx 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725
9 F :fxyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725
10 F :fxzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715
11 F :fxxx -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306
12 F :fxyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306
13 F :fxzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189
14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225
15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225
16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 -0.0000 -0.0188
Orbital 8 9 10 11
1 F :px 0.1372 0.2715 0.0000 5.3254
2 F :px -0.2465 -0.1699 -0.0000 -2.5372
3 F :px 1.4187 -0.3066 -0.0000 -5.8628
4 F :px -0.1643 -0.0411 -0.0000 -1.0777
5 F :dxz 0.1436 0.0336 0.0000 0.0031
6 F :dxz 0.0607 -0.1476 -0.0000 -0.0955
7 F :dxz -0.4365 0.0192 -0.0000 -0.0062
8 F :fxxx -0.0172 0.0167 -0.0000 0.0586
9 F :fxyy -0.0172 0.0167 0.0000 0.0586
10 F :fxzz -0.0151 -0.0093 0.0000 0.0007
11 F :fxxx -0.2222 0.0308 -0.0009 0.5661
12 F :fxyy -0.2222 0.0308 0.0027 0.5661
13 F :fxzz -0.2130 0.0086 0.0000 0.5897
14 F :g500 0.0896 0.1783 -0.1443 0.0042
15 F :g500 0.0896 0.1783 0.4329 0.0042
16 F :g500 0.0950 -0.2005 0.0000 0.0208
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759
2 F :py -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599
3 F :py 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771
4 F :py -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763
5 F :dyz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338
6 F :dyz -0.0024 0.0006 -0.0500 0.0103 0.0021 -0.0000 -0.0147
7 F :dyz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301
8 F :fxxy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725
9 F :fyyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725
10 F :fyzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715
11 F :fxxy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306
12 F :fyyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306
13 F :fyzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189
14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225
15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225
16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 0.0000 -0.0188
Orbital 8 9 10 11
1 F :py 0.1372 0.2715 0.0000 5.3254
2 F :py -0.2465 -0.1699 -0.0000 -2.5372
3 F :py 1.4187 -0.3066 -0.0000 -5.8628
4 F :py -0.1643 -0.0411 -0.0000 -1.0777
5 F :dyz 0.1436 0.0336 0.0000 0.0031
6 F :dyz 0.0607 -0.1476 -0.0000 -0.0955
7 F :dyz -0.4365 0.0192 -0.0000 -0.0062
8 F :fxxy -0.0172 0.0167 0.0000 0.0586
9 F :fyyy -0.0172 0.0167 -0.0000 0.0586
10 F :fyzz -0.0151 -0.0093 0.0000 0.0007
11 F :fxxy -0.2222 0.0308 0.0027 0.5661
12 F :fyyy -0.2222 0.0308 -0.0009 0.5661
13 F :fyzz -0.2130 0.0086 0.0000 0.5897
14 F :g500 0.0896 0.1783 0.4329 0.0042
15 F :g500 0.0896 0.1783 -0.1443 0.0042
16 F :g500 0.0950 -0.2005 0.0000 0.0208
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0067 0.0093 -0.1482 -0.0024 -0.0000 -0.1788 0.0369
2 F :dxy 0.0569 0.0087 -0.0414 0.0411 0.0000 3.9622 -0.6748
3 F :dxy 0.7196 0.0255 0.4762 -0.0143 0.0000 0.1039 -0.0378
4 F :fxyz 0.0023 -0.0705 -0.0033 0.0159 0.0000 0.1281 0.8001
5 F :fxyz -0.0187 0.7179 0.0689 0.0141 0.0000 -0.0453 -0.3286
6 F :g500 -0.0156 0.0065 -0.0962 -0.0812 -0.2041 -0.5002 0.0886
7 F :g500 -0.0156 0.0065 -0.0962 -0.0812 0.2041 -0.5002 0.0886
8 F :g500 -0.0140 -0.0008 -0.0972 0.4578 -0.0000 -0.5089 0.0740
Orbital 8
1 F :dxy -3.7855
2 F :dxy 15.3293
3 F :dxy -0.4353
6 F :g500 -1.6353
7 F :g500 -1.6353
8 F :g500 -1.6350
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0043 0.0016 0.0464 0.0854 0.0000 -0.1338
2 F :s 0.0039 0.7067 -0.1618 0.0229 0.1344 0.0000 -0.8011
3 F :s -0.0001 0.0102 -0.0190 -0.4640 -1.0009 0.0000 1.3400
4 F :s -0.0015 -0.0019 0.0194 0.1705 -0.8474 -0.0000 -1.7367
5 F :s -0.0015 -0.0020 -0.1500 1.0680 6.9596 -0.0000 -1.2334
6 F :pz -0.0037 0.0668 0.7057 -0.3389 0.1285 -0.0000 -0.5408
7 F :pz 0.0020 -0.0005 0.0334 0.3929 -0.3987 0.0000 -1.0212
8 F :pz 0.0019 -0.0073 -0.1628 -1.8935 1.7645 -0.0000 4.5769
9 F :pz 0.0008 -0.0075 0.2794 1.3196 -2.4379 0.0000 -0.8804
10 F :dxx -0.0006 0.0021 -0.0015 -0.0177 -0.0301 -0.0032 0.0444
11 F :dyy -0.0006 0.0021 -0.0015 -0.0177 -0.0301 0.0032 0.0444
12 F :dzz -0.0001 0.0006 -0.0002 -0.0154 -0.0370 -0.0000 0.0401
13 F :dxx 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 -0.0351 0.0817
14 F :dyy 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 0.0351 0.0817
15 F :dzz -0.0008 0.0005 -0.0008 -0.0395 -0.0630 0.0000 0.1336
16 F :dxx 0.0001 0.0045 -0.0069 -0.2605 -0.8611 -0.3846 0.5762
17 F :dyy 0.0001 0.0045 -0.0069 -0.2605 -0.8611 0.3846 0.5762
18 F :dzz 0.0002 0.0006 0.0002 -0.3175 -0.8276 0.0000 0.9584
19 F :fxxz -0.0001 -0.0000 0.0012 0.0104 -0.0068 0.0012 -0.0242
20 F :fyyz -0.0001 -0.0000 0.0012 0.0104 -0.0068 -0.0012 -0.0242
21 F :fzzz -0.0001 0.0001 0.0017 0.0094 -0.0069 -0.0000 -0.0230
22 F :fxxz -0.0001 0.0003 0.0189 0.1942 -0.1800 -0.0080 -0.4947
23 F :fyyz -0.0001 0.0003 0.0189 0.1942 -0.1800 0.0080 -0.4947
24 F :fzzz -0.0001 0.0008 0.0193 0.1948 -0.1729 0.0000 -0.4953
25 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 0.0079 0.0188
26 F :g500 -0.0003 0.0009 -0.0008 -0.0129 -0.0196 0.0000 0.0375
27 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 0.0079 0.0256
28 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 -0.0079 0.0188
29 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 -0.0079 0.0256
30 F :g500 0.0000 0.0001 0.0001 -0.0036 -0.0145 -0.0000 0.0078
Orbital 8 9 10 11 12
1 F :s 0.1897 0.0717 0.0000 0.2728 -0.0000
2 F :s 1.0759 0.4083 0.0000 0.5499 -0.0000
3 F :s -2.1019 -1.0510 0.0000 -3.9147 0.0000
4 F :s 0.8559 1.6843 -0.0000 6.3057 -0.0000
5 F :s 7.5918 0.2836 0.0000 2.1571 -0.0000
6 F :pz -0.1714 -0.2134 -0.0000 -0.3509 -0.0000
7 F :pz -0.6046 -2.4577 0.0000 0.8144 0.0000
8 F :pz 2.5777 9.5046 -0.0000 -4.6569 -0.0000
9 F :pz -1.9481 -0.1048 0.0000 0.4744 0.0000
10 F :dxx -0.0629 -0.0285 -0.0146 -0.1315 0.0769
11 F :dyy -0.0629 -0.0285 0.0146 -0.1315 -0.0769
12 F :dzz -0.0669 -0.0187 0.0000 -0.0871 -0.0000
13 F :dxx -0.1834 -0.0491 -0.0059 -0.2887 0.0108
14 F :dyy -0.1834 -0.0491 0.0059 -0.2887 -0.0108
15 F :dzz -0.0847 -0.1347 0.0000 -0.3128 0.0000
16 F :dxx -1.6596 -0.2195 0.0256 -0.9954 -0.2755
17 F :dyy -1.6596 -0.2195 -0.0256 -0.9954 0.2755
18 F :dzz -1.0720 -1.4868 0.0000 -1.1249 0.0000
19 F :fxxz -0.0099 -0.0262 -0.0299 0.0512 -0.0064
20 F :fyyz -0.0099 -0.0262 0.0299 0.0512 0.0064
21 F :fzzz -0.0107 -0.0264 0.0000 0.0510 0.0000
22 F :fxxz -0.2753 -0.9796 0.3683 0.7117 0.0904
23 F :fyyz -0.2753 -0.9796 -0.3683 0.7117 -0.0904
24 F :fzzz -0.2574 -1.0078 0.0000 0.6786 0.0000
25 F :g500 -0.0183 -0.0175 -0.0101 -0.0517 0.0489
26 F :g500 -0.0365 -0.0350 0.0000 -0.1033 0.0000
27 F :g500 -0.0513 -0.0074 -0.0074 -0.0742 0.0524
28 F :g500 -0.0183 -0.0175 0.0101 -0.0517 -0.0489
29 F :g500 -0.0513 -0.0074 0.0074 -0.0742 -0.0524
30 F :g500 -0.0335 0.0027 -0.0000 -0.0227 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7403 -0.3067 -0.2423 -0.6330 0.0000 -0.3373 -0.5430
2 F :px -0.0030 0.5689 -0.6989 -1.6749 -0.0000 0.5197 1.4221
3 F :px -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847
4 F :px 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853
5 F :dxz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646
6 F :dxz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007
7 F :dxz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517
8 F :fxxx 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639
9 F :fxyy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639
10 F :fxzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759
11 F :fxxx 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723
12 F :fxyy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723
13 F :fxzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875
14 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395
15 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395
16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398
Orbital 8 9 10 11
1 F :px -0.0397 0.0000 0.2278 5.2915
2 F :px 0.3994 -0.0000 -0.0604 -2.4278
3 F :px -1.6975 -0.0000 -0.6021 -6.0727
4 F :px -0.0532 -0.0000 -0.0252 -1.0051
5 F :dxz -0.1347 0.0000 0.0226 -0.0144
6 F :dxz 0.0380 0.0000 -0.2782 0.1632
7 F :dxz 0.8235 -0.0000 0.1092 0.0137
8 F :fxxx 0.0044 0.0014 0.0271 0.0409
9 F :fxyy 0.0044 -0.0042 0.0271 0.0409
10 F :fxzz 0.0318 0.0000 -0.0524 0.0418
11 F :fxxx 0.3228 -0.0002 0.0729 0.5961
12 F :fxyy 0.3228 0.0007 0.0729 0.5961
13 F :fxzz -0.1909 -0.0000 0.0337 0.5904
14 F :g500 -0.0795 -0.1444 -0.1363 -0.0149
15 F :g500 -0.0795 0.4331 -0.1363 -0.0149
16 F :g500 -0.0983 -0.0000 0.2437 -0.0257
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7403 -0.3067 -0.2423 -0.6330 -0.0000 -0.3373 -0.5430
2 F :py -0.0030 0.5689 -0.6989 -1.6749 0.0000 0.5197 1.4221
3 F :py -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847
4 F :py 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853
5 F :dyz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646
6 F :dyz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007
7 F :dyz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517
8 F :fxxy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639
9 F :fyyy 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639
10 F :fyzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759
11 F :fxxy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723
12 F :fyyy 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723
13 F :fyzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875
14 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395
15 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395
16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398
Orbital 8 9 10 11
1 F :py -0.0397 0.0000 0.2278 5.2915
2 F :py 0.3994 -0.0000 -0.0604 -2.4278
3 F :py -1.6975 -0.0000 -0.6021 -6.0727
4 F :py -0.0532 -0.0000 -0.0252 -1.0051
5 F :dyz -0.1347 0.0000 0.0226 -0.0144
6 F :dyz 0.0380 0.0000 -0.2782 0.1632
7 F :dyz 0.8235 -0.0000 0.1092 0.0137
8 F :fxxy 0.0044 -0.0042 0.0271 0.0409
9 F :fyyy 0.0044 0.0014 0.0271 0.0409
10 F :fyzz 0.0318 0.0000 -0.0524 0.0418
11 F :fxxy 0.3228 0.0007 0.0729 0.5961
12 F :fyyy 0.3228 -0.0002 0.0729 0.5961
13 F :fyzz -0.1909 0.0000 0.0337 0.5904
14 F :g500 -0.0795 0.4331 -0.1363 -0.0149
15 F :g500 -0.0795 -0.1444 -0.1363 -0.0149
16 F :g500 -0.0983 -0.0000 0.2437 -0.0257
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0063 -0.0292 0.1538 -0.0000 -0.0020 -0.1881 0.0501
2 F :dxy 0.0702 -0.0118 0.0216 0.0000 -0.0526 3.9743 -0.8546
3 F :dxy 0.7693 0.0512 -0.5509 0.0000 0.0219 0.1243 -0.0561
4 F :fxyz -0.0025 -0.0597 -0.0128 -0.0000 -0.0301 -0.1614 -0.8065
5 F :fxyz 0.0159 0.7366 0.1808 0.0000 -0.0091 0.0640 0.3787
6 F :g500 -0.0158 -0.0203 0.0978 -0.2041 -0.0726 -0.5043 0.1135
7 F :g500 -0.0158 -0.0203 0.0978 0.2041 -0.0726 -0.5043 0.1135
8 F :g500 -0.0157 -0.0149 0.1047 0.0000 0.4678 -0.4996 0.0860
Orbital 8
1 F :dxy -3.7919
2 F :dxy 15.3446
3 F :dxy -0.4678
5 F :fxyz 0.0115
6 F :g500 -1.6348
7 F :g500 -1.6348
8 F :g500 -1.6363
Total CPU time used in SIRIUS : 0.53 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Wed Jan 22 20:03:05 2020
Host name : nazare065.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 : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.3987357732193004
Iter. 1: Coupled cluster CC2 energy : -199.3986904042637320
Iter. 2: Coupled cluster CC2 energy : -199.4089774496858354
Iter. 3: Coupled cluster CC2 energy : -199.4116211242015027
Iter. 4: Coupled cluster CC2 energy : -199.4115275102591625
Iter. 5: Coupled cluster CC2 energy : -199.4115046219802707
Iter. 6: Coupled cluster CC2 energy : -199.4115200647180473
Iter. 7: Coupled cluster CC2 energy : -199.4115202024873099
Iter. 8: Coupled cluster CC2 energy : -199.4115200718786980
Iter. 9: Coupled cluster CC2 energy : -199.4115200540911417
Iter. 10: Coupled cluster CC2 energy : -199.4115200590991037
CC2 energy converged to within 0.10D-07 is -199.411520059099
Final 2-norm of the CC vector function: 5.64296718D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7321554971
Total MP2 energy: -199.3987357732
Total CC2 energy: -199.4115200591
+--------------------------------------------+
! 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: 92425
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 0.8465982219 23.0371094878
2 0.8540706240 23.2404438915
3 0.8720168632 23.7287859009
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.564921837192799
@@ 1 2 -198.557449435120446
@@ 1 3 -198.539503195942132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7220 %
Double Excitation Contribution : 8.2780 %
||T1||/||T2|| : 3.3287
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 | | -0.674430 |
| 3 3 | 1 1 | 97 | | 0.674430 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.155154 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.155154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.191543
Printed all double excitations greater than 0.057543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0880 %
Double Excitation Contribution : 8.9120 %
||T1||/||T2|| : 3.1970
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 | | 0.511713 |
| 2 2 | 1 1 | 82 | | 0.498100 |
| 3 3 | 1 1 | 97 | | 0.498100 |
| 6 6 | 1 1 | 168 | | -0.238821 |
| 7 7 | 1 1 | 183 | | -0.238821 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.061932 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.072648 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.072648 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.138833 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.138833 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.060586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190880
Printed all double excitations greater than 0.059706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9314 %
Double Excitation Contribution : 6.0686 %
||T1||/||T2|| : 3.9342
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 | | 0.787086 |
| 2 2 | 1 1 | 82 | | -0.254305 |
| 3 3 | 1 1 | 97 | | -0.254305 |
| 6 6 | 1 1 | 168 | | 0.264192 |
| 7 7 | 1 1 | 183 | | 0.264192 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.071181 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.067537 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.067537 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.077700 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.077700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193836
Printed all double excitations greater than 0.049269
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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 0.8042468760 21.8846707413
2 0.8329220993 22.6649632604
3 0.8353867025 22.7320285270
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.607273183143747
@@ 1 2 -198.578597959821906
@@ 1 3 -198.576133356549292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9481 %
Double Excitation Contribution (+/-): 0.8360 % / 1.2159 %
||T1||/||T2|| : 6.9091
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 | | 0.617344 |
| 3 3 | 1 1 | 97 | | 0.617344 |
| 5 5 | 1 2 | 140 | | 0.272225 |
| 6 6 | 1 1 | 168 | | 0.247086 |
| 7 7 | 1 1 | 183 | | 0.247086 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.048302 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.048302 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.061605 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.061605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0268 %
Double Excitation Contribution (+/-): 1.1676 % / 1.8056 %
||T1||/||T2|| : 5.7126
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 | | 0.686460 |
| 3 3 | 1 1 | 97 | | -0.686460 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.065324 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.065324 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.071983 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.071983 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.035516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5597 %
Double Excitation Contribution (+/-): 0.3741 % / 1.0662 %
||T1||/||T2|| : 8.2723
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 | | 0.665580 |
| 5 5 | 1 2 | 140 | | 0.692304 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024020 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.046137 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.032844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024002
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1109712205 3.0196805166
2 0.7402951413 20.1444555196
3 0.7543541845 20.5270215444
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.300548838623001
@@ 2 2 -198.671224917763737
@@ 2 3 -198.657165874613554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9142 %
Double Excitation Contribution : 6.0858 %
||T1||/||T2|| : 3.9283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.961011 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.184703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0703 %
Double Excitation Contribution : 10.9297 %
||T1||/||T2|| : 2.8547
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 | | 0.510556 |
| 5 6 | 2 1 | 112 | | 0.784944 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.182783 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.181519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188754
Printed all double excitations greater than 0.066120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2780 %
Double Excitation Contribution : 5.7220 %
||T1||/||T2|| : 4.0591
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 | | 0.799527 |
| 5 6 | 2 1 | 112 | | -0.542912 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.049732 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.133124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194194
Printed all double excitations greater than 0.047842
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0718658029 1.9555679738
2 0.7268134215 19.7775992603
3 0.7378387997 20.0776150635
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.339654256217187
@@ 2 2 -198.684706637640318
@@ 2 3 -198.673681259404930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4084 %
Double Excitation Contribution (+/-): 0.3305 % / 1.2610 %
||T1||/||T2|| : 7.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.981501 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.027868 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.077382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0145 %
Double Excitation Contribution (+/-): 0.7247 % / 1.2607 %
||T1||/||T2|| : 7.0261
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 | | 0.774258 |
| 5 6 | 2 1 | 112 | | -0.600643 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.056306 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.030412 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.031509 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.058872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1306 %
Double Excitation Contribution (+/-): 1.9897 % / 2.8797 %
||T1||/||T2|| : 4.4200
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 | | 0.576085 |
| 5 6 | 2 1 | 112 | | 0.772159 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.084737 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.088079 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.091598 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.096987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044134
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1109712205 3.0196805166
2 0.7402951413 20.1444555196
3 0.7543541845 20.5270215444
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.300548838623001
@@ 3 2 -198.671224917763737
@@ 3 3 -198.657165874613554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9142 %
Double Excitation Contribution : 6.0858 %
||T1||/||T2|| : 3.9283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.961011 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.184703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0703 %
Double Excitation Contribution : 10.9297 %
||T1||/||T2|| : 2.8547
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 | | 0.510556 |
| 5 7 | 2 1 | 120 | | 0.784944 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.182783 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.181519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188754
Printed all double excitations greater than 0.066120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2780 %
Double Excitation Contribution : 5.7220 %
||T1||/||T2|| : 4.0591
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 | | 0.799527 |
| 5 7 | 2 1 | 120 | | -0.542912 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.049732 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.133124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194194
Printed all double excitations greater than 0.047842
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0718658029 1.9555679738
2 0.7268134215 19.7775992603
3 0.7378387997 20.0776150635
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.339654256217159
@@ 3 2 -198.684706637640318
@@ 3 3 -198.673681259404930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4084 %
Double Excitation Contribution (+/-): 0.3305 % / 1.2610 %
||T1||/||T2|| : 7.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.981501 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.077382 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.027868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0145 %
Double Excitation Contribution (+/-): 0.7247 % / 1.2607 %
||T1||/||T2|| : 7.0261
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 | | 0.774258 |
| 5 7 | 2 1 | 120 | | -0.600643 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.056306 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.030412 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.031509 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.058872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1306 %
Double Excitation Contribution (+/-): 1.9897 % / 2.8797 %
||T1||/||T2|| : 4.4200
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 | | 0.576085 |
| 5 7 | 2 1 | 120 | | 0.772159 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.084737 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.088079 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.091598 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.096987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044134
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.8465988725 23.0371271910
2 0.8479067703 23.0727169002
3 0.8979332893 24.4340077312
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.564921186609553
@@ 4 2 -198.563613288821813
@@ 4 3 -198.513586769757410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1586 %
Double Excitation Contribution : 8.8414 %
||T1||/||T2|| : 3.2110
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 | | 0.672355 |
| 3 2 | 1 1 | 25 | | 0.672355 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.154674 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.154674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.190954
Printed all double excitations greater than 0.059469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4823 %
Double Excitation Contribution : 8.5177 %
||T1||/||T2|| : 3.2772
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 | | 0.674265 |
| 3 2 | 1 1 | 25 | | -0.674265 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.153904 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.153904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.191293
Printed all double excitations greater than 0.058370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0963 %
Double Excitation Contribution : 6.9037 %
||T1||/||T2|| : 3.6722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.675509 |
| 7 6 | 1 1 | 71 | | -0.675509 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.126301 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.126301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192973
Printed all double excitations greater than 0.052550
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.8329241038 22.6650178061
2 0.8477463444 23.0683514894
3 0.8877440731 24.1567450529
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.578595955303598
@@ 4 2 -198.563773714721520
@@ 4 3 -198.523775986011657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0269 %
Double Excitation Contribution (+/-): 1.1676 % / 1.8055 %
||T1||/||T2|| : 5.7127
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 | | 0.686461 |
| 3 2 | 1 1 | 25 | | 0.686461 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.065323 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.065323 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.071981 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.071981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2566 %
Double Excitation Contribution (+/-): 1.4894 % / 2.2541 %
||T1||/||T2|| : 5.0708
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 | | 0.691687 |
| 3 2 | 1 1 | 25 | | -0.691687 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | 0.071919 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.071919 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.078899 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.078899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4902 %
Double Excitation Contribution (+/-): 1.4314 % / 2.0784 %
||T1||/||T2|| : 5.2432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.689843 |
| 7 6 | 1 1 | 71 | | -0.689843 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.063482 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.068771 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.063482 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.068771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037469
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4821120417 13.1189359988
2 0.7750144828 21.0892168607
3 0.8257671065 22.4702660037
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.929408017403745
@@ 5 2 -198.636505576265819
@@ 5 3 -198.585752952571198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4992 %
Double Excitation Contribution : 3.5008 %
||T1||/||T2|| : 5.2502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.232471 |
| 3 7 | 1 1 | 184 | | 0.232471 |
| 5 1 | 1 3 | 57 | | 0.905980 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.071419 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.050149 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.037715 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.037715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196468
Printed all double excitations greater than 0.037421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8126 %
Double Excitation Contribution : 7.1874 %
||T1||/||T2|| : 3.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.679854 |
| 3 7 | 1 1 | 184 | | 0.679854 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.131263 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.131264 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.073612 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.073611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2291 %
Double Excitation Contribution : 8.7709 %
||T1||/||T2|| : 3.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.590891 |
| 3 7 | 1 1 | 184 | | 0.590890 |
| 5 1 | 1 3 | 57 | | -0.235645 |
| 5 1 | 2 3 | 58 | | -0.306192 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.140007 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.140008 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.061884 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.061883 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068715 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.191028
Printed all double excitations greater than 0.059231
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1514825283 4.1220492773
2 0.7426111387 20.2074770151
3 0.7628766088 20.7589285065
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.260037530848763
@@ 5 2 -198.668908920349679
@@ 5 3 -198.648643450310914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5132 %
Double Excitation Contribution (+/-): 0.1216 % / 0.3652 %
||T1||/||T2|| : 14.2980
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 | | 0.983427 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.015132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6118 %
Double Excitation Contribution (+/-): 1.0446 % / 1.3436 %
||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 | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684288 |
| 3 7 | 1 1 | 184 | | 0.684313 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.062283 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.062286 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.055561 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.055564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.030908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2434 %
Double Excitation Contribution (+/-): 1.0871 % / 1.6695 %
||T1||/||T2|| : 5.9394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.693870 |
| 3 7 | 1 1 | 184 | | 0.693822 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.064929 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.064925 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.059798 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.059797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033206
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1897157520 5.1624282180
2 0.6725168663 18.3001148374
3 0.8169842917 22.2312734551
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.221804307111171
@@ 6 2 -198.739003192767541
@@ 6 3 -198.594535767392927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4095 %
Double Excitation Contribution : 7.5905 %
||T1||/||T2|| : 3.4892
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 | 46 | | 0.953816 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.215002 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.057121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.192260
Printed all double excitations greater than 0.055102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5047 %
Double Excitation Contribution : 7.4953 %
||T1||/||T2|| : 3.5131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.954347 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.183609 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.064023 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.062905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192359
Printed all double excitations greater than 0.054755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9225 %
Double Excitation Contribution : 9.0775 %
||T1||/||T2|| : 3.1648
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 | 47 | | 0.946063 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.069379 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.205916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060258
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607632927 4.3745917240
2 0.6605564947 17.9746565708
3 0.8084184954 21.9981862817
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.250756766417965
@@ 6 2 -198.750963564359097
@@ 6 3 -198.603101563663245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1895 %
Double Excitation Contribution (+/-): 0.3169 % / 1.4936 %
||T1||/||T2|| : 7.3643
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 | 46 | | 0.981060 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.088498 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1210 %
Double Excitation Contribution (+/-): 1.1426 % / 1.7363 %
||T1||/||T2|| : 5.8082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.975108 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.090284 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.083458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2127 %
Double Excitation Contribution (+/-): 1.4838 % / 2.3034 %
||T1||/||T2|| : 5.0403
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 | 47 | | 0.967518 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.040968 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.099020 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.103836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038922
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1897157520 5.1624282180
2 0.6725168663 18.3001148374
3 0.8169842917 22.2312734551
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.221804307111171
@@ 7 2 -198.739003192767541
@@ 7 3 -198.594535767392927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4095 %
Double Excitation Contribution : 7.5905 %
||T1||/||T2|| : 3.4892
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 | 54 | | 0.953816 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.215002 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.057121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.192260
Printed all double excitations greater than 0.055102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5047 %
Double Excitation Contribution : 7.4953 %
||T1||/||T2|| : 3.5131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.954347 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.183609 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.064023 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.062905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192359
Printed all double excitations greater than 0.054755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9225 %
Double Excitation Contribution : 9.0775 %
||T1||/||T2|| : 3.1648
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 | 55 | | 0.946063 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.069379 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.205916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060258
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607632927 4.3745917240
2 0.6605564947 17.9746565708
3 0.8084184954 21.9981862817
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.250756766417993
@@ 7 2 -198.750963564359097
@@ 7 3 -198.603101563663245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1895 %
Double Excitation Contribution (+/-): 0.3169 % / 1.4936 %
||T1||/||T2|| : 7.3643
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 | 54 | | 0.981060 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.088498 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1210 %
Double Excitation Contribution (+/-): 1.1426 % / 1.7363 %
||T1||/||T2|| : 5.8082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.975108 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.090284 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.083458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2127 %
Double Excitation Contribution (+/-): 1.4838 % / 2.3034 %
||T1||/||T2|| : 5.0403
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 | 55 | | 0.967518 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.040968 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.099020 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.103836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038922
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7750145632 21.0892190471
2 0.7764177188 21.1274008527
3 0.9683006236 26.3488002989
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.636505495916595
@@ 8 2 -198.635102340336744
@@ 8 3 -198.443219435522366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8126 %
Double Excitation Contribution : 7.1874 %
||T1||/||T2|| : 3.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.679756 |
| 3 6 | 1 1 | 71 | | 0.679953 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.131284 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.131243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9773 %
Double Excitation Contribution : 7.0227 %
||T1||/||T2|| : 3.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.680296 |
| 3 6 | 1 1 | 71 | | 0.680312 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.131334 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.131332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.192849
Printed all double excitations greater than 0.053001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4924 %
Double Excitation Contribution : 8.5076 %
||T1||/||T2|| : 3.2794
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 | 40 | | -0.674591 |
| 7 2 | 1 1 | 25 | | -0.674025 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.150371 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.150503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058336
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7628763990 20.7589227971
2 0.7765316308 21.1305005556
3 0.9592032506 26.1012481872
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.648643660129579
@@ 8 2 -198.634988428344997
@@ 8 3 -198.452316808512023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2434 %
Double Excitation Contribution (+/-): 1.0872 % / 1.6695 %
||T1||/||T2|| : 5.9394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.693838 |
| 3 6 | 1 1 | 71 | | 0.693855 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.064928 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.064926 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.059799 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.059797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9762 %
Double Excitation Contribution (+/-): 1.1875 % / 1.8362 %
||T1||/||T2|| : 5.6632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.694781 |
| 3 6 | 1 1 | 71 | | 0.694804 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.067061 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.067059 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.061825 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.061822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2376 %
Double Excitation Contribution (+/-): 1.5236 % / 2.2388 %
||T1||/||T2|| : 5.0576
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 | 40 | | 0.692034 |
| 7 2 | 1 1 | 25 | | 0.691872 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.070746 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.077683 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.070766 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.077704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038794
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4115200590991037
Iter. 1: Coupled cluster CCSD energy : -199.3796578169110489
Iter. 2: Coupled cluster CCSD energy : -199.3909783278587611
Iter. 3: Coupled cluster CCSD energy : -199.3972506994087155
Iter. 4: Coupled cluster CCSD energy : -199.3977788564358207
Iter. 5: Coupled cluster CCSD energy : -199.3979126623186460
Iter. 6: Coupled cluster CCSD energy : -199.3979276092448458
Iter. 7: Coupled cluster CCSD energy : -199.3979132188225378
Iter. 8: Coupled cluster CCSD energy : -199.3979033704050892
Iter. 9: Coupled cluster CCSD energy : -199.3979000519755971
Iter. 10: Coupled cluster CCSD energy : -199.3978995519767921
Iter. 11: Coupled cluster CCSD energy : -199.3978988823672012
Iter. 12: Coupled cluster CCSD energy : -199.3978989924893881
Iter. 13: Coupled cluster CCSD energy : -199.3978989912351096
CCSD energy converged to within 0.10D-07 is -199.397898991235
Final 2-norm of the CC vector function: 7.89751864D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7321554971
Total RSTAR energy: -199.4115200591
Total CCSD energy: -199.3978989912
+--------------------------------------------+
! 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: 92425
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 0.3670511588 9.9879701061
2 0.3709322554 10.0935801165
3 0.7380390064 20.0830629649
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.030847832463252
@@ 1 2 -199.026966735873515
@@ 1 3 -198.659859984840523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1500 %
Double Excitation Contribution : 99.8500 %
||T1||/||T2|| : 0.0388
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 | | 0.016870 |
| 3 3 | 1 1 | 97 | | -0.016870 |
| 6 6 | 1 1 | 168 | | -0.019000 |
| 7 7 | 1 1 | 183 | | 0.019000 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.566831 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.566831 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.384843 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.384843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.007747
Printed all double excitations greater than 0.199850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2286 %
Double Excitation Contribution : 99.7714 %
||T1||/||T2|| : 0.0479
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 | | -0.017182 |
| 3 3 | 1 1 | 97 | | -0.017182 |
| 5 5 | 1 2 | 140 | | -0.026562 |
| 6 6 | 1 1 | 168 | | 0.019411 |
| 7 7 | 1 1 | 183 | | 0.019411 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.559745 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.559745 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.394241 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.394241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.009562
Printed all double excitations greater than 0.199771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8856 %
Double Excitation Contribution : 72.1144 %
||T1||/||T2|| : 0.6218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.142641 |
| 5 5 | 1 2 | 140 | | 0.476633 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.762629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9106
Printed all single excitations greater than 0.105614
Printed all double excitations greater than 0.169840
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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 0.8084732848 21.9996771751
2 0.8259689378 22.4757581111
3 0.8490066974 23.1026474386
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.589425706473236
@@ 1 2 -198.571930053467440
@@ 1 3 -198.548892293878481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1970 %
Double Excitation Contribution (+/-): 0.3517 % / 1.4513 %
||T1||/||T2|| : 7.3798
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 | | 0.512641 |
| 3 3 | 1 1 | 97 | | 0.512641 |
| 5 5 | 1 2 | 140 | | 0.480375 |
| 6 6 | 1 1 | 168 | | 0.317092 |
| 7 7 | 1 1 | 183 | | 0.317092 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.041579 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.050205 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.050205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0724 %
Double Excitation Contribution (+/-): 0.3154 % / 1.6122 %
||T1||/||T2|| : 7.1328
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 | | 0.651799 |
| 2 2 | 1 1 | 82 | | -0.240907 |
| 3 3 | 1 1 | 97 | | -0.240907 |
| 5 5 | 1 2 | 140 | | 0.607431 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.065566 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.048512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1576 %
Double Excitation Contribution (+/-): 0.3568 % / 1.4856 %
||T1||/||T2|| : 7.2992
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 | | 0.626272 |
| 3 3 | 1 1 | 97 | | -0.626272 |
| 6 6 | 1 1 | 168 | | 0.307670 |
| 7 7 | 1 1 | 183 | | -0.307670 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.030686 |
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.029602 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.030686 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.029602 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.056044 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.056044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027147
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1037924386 2.8243359239
2 0.7438501621 20.2411925552
3 0.7673138463 20.8796718808
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.294106552670513
@@ 2 2 -198.654048829149275
@@ 2 3 -198.630585144951453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2546 %
Double Excitation Contribution : 9.7454 %
||T1||/||T2|| : 3.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.941384 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.267369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.190005
Printed all double excitations greater than 0.062435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5484 %
Double Excitation Contribution : 86.4516 %
||T1||/||T2|| : 0.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.135588 |
| 5 6 | 1 1 | 111 | | 0.222798 |
| 5 6 | 2 1 | 112 | | -0.237615 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.884107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.073616
Printed all double excitations greater than 0.185959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9540 %
Double Excitation Contribution : 5.0460 %
||T1||/||T2|| : 4.3380
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 | | 0.602002 |
| 5 6 | 2 1 | 112 | | -0.758381 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.083036 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.062841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194889
Printed all double excitations greater than 0.044926
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.0674816883 1.8362701472
2 0.6811672782 18.5355045192
3 0.7362065923 20.0332004407
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.330417302943147
@@ 2 2 -198.716731713005743
@@ 2 3 -198.661692398945377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9353 %
Double Excitation Contribution (+/-): 0.1822 % / 1.8825 %
||T1||/||T2|| : 6.8871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.978086 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029268 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.108110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9538 %
Double Excitation Contribution (+/-): 3.3724 % / 75.6738 %
||T1||/||T2|| : 0.5149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.230699 |
| 1 2 | 4 1 | 49 | | -0.106475 |
| 5 6 | 1 1 | 111 | | 0.321289 |
| 5 6 | 2 1 | 112 | | -0.133046 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.830840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.091551
Printed all double excitations greater than 0.177816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8469 %
Double Excitation Contribution (+/-): 0.3446 % / 1.8085 %
||T1||/||T2|| : 6.7413
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 | | 0.689963 |
| 5 6 | 2 1 | 112 | | -0.696234 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.042816 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.059045 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.034745 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.042411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1037924386 2.8243359239
2 0.7438501621 20.2411925552
3 0.7673138463 20.8796718808
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.294106552670513
@@ 3 2 -198.654048829149275
@@ 3 3 -198.630585144951482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2546 %
Double Excitation Contribution : 9.7454 %
||T1||/||T2|| : 3.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.941384 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.267369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.190005
Printed all double excitations greater than 0.062435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5484 %
Double Excitation Contribution : 86.4516 %
||T1||/||T2|| : 0.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.135588 |
| 5 7 | 1 1 | 119 | | 0.222798 |
| 5 7 | 2 1 | 120 | | -0.237615 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.884107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.073616
Printed all double excitations greater than 0.185959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9540 %
Double Excitation Contribution : 5.0460 %
||T1||/||T2|| : 4.3380
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 | | 0.602002 |
| 5 7 | 2 1 | 120 | | -0.758381 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.083036 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.062841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194889
Printed all double excitations greater than 0.044926
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.0674816883 1.8362701472
2 0.6811672782 18.5355045192
3 0.7362065923 20.0332004407
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.330417302943147
@@ 3 2 -198.716731713005771
@@ 3 3 -198.661692398945405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9353 %
Double Excitation Contribution (+/-): 0.1822 % / 1.8825 %
||T1||/||T2|| : 6.8871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.978086 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.108110 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9538 %
Double Excitation Contribution (+/-): 3.3724 % / 75.6738 %
||T1||/||T2|| : 0.5149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.230699 |
| 1 3 | 4 1 | 57 | | -0.106475 |
| 5 7 | 1 1 | 119 | | 0.321289 |
| 5 7 | 2 1 | 120 | | -0.133046 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.830840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.091551
Printed all double excitations greater than 0.177816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8469 %
Double Excitation Contribution (+/-): 0.3446 % / 1.8085 %
||T1||/||T2|| : 6.7413
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 | | 0.689963 |
| 5 7 | 2 1 | 120 | | -0.696234 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.042816 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.059045 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.034745 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.042411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.3670519796 9.9879924406
2 0.8543076045 23.2468924586
3 0.8728694027 23.7519846829
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.030847011684386
@@ 4 2 -198.543591386769947
@@ 4 3 -198.525029588500530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0773 %
Double Excitation Contribution : 99.9227 %
||T1||/||T2|| : 0.0278
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 | | -0.012112 |
| 3 2 | 1 1 | 25 | | -0.012112 |
| 6 7 | 1 1 | 86 | | 0.013638 |
| 7 6 | 1 1 | 71 | | 0.013638 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.813977 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.552618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.005562
Printed all double excitations greater than 0.199923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4100 %
Double Excitation Contribution : 71.5900 %
||T1||/||T2|| : 0.6300
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 | | 0.342454 |
| 3 2 | 1 1 | 25 | | 0.342454 |
| 6 7 | 1 1 | 86 | | 0.154356 |
| 7 6 | 1 1 | 71 | | 0.154356 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.444382 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.660656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.106602
Printed all double excitations greater than 0.169222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8594 %
Double Excitation Contribution : 6.1406 %
||T1||/||T2|| : 3.9096
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 | | 0.635123 |
| 3 2 | 1 1 | 25 | | -0.635123 |
| 6 7 | 1 1 | 86 | | 0.251810 |
| 7 6 | 1 1 | 71 | | -0.251810 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | -0.053522 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.053522 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.117207 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.117207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.193762
Printed all double excitations greater than 0.049560
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.3607614502 9.8168184304
2 0.7777897120 21.1647346882
3 0.8490083110 23.1026913467
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.037137541004483
@@ 4 2 -198.620109279219463
@@ 4 3 -198.548890680284160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2922 %
Double Excitation Contribution (+/-): 0.0904 % / 99.6174 %
||T1||/||T2|| : 0.0541
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 | | -0.021890 |
| 3 2 | 1 1 | 25 | | 0.021890 |
| 6 7 | 1 1 | 86 | | 0.027654 |
| 7 6 | 1 1 | 71 | | -0.027654 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.834012 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.518343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.010812
Printed all double excitations greater than 0.199708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2019 %
Double Excitation Contribution (+/-): 0.1094 % / 92.6887 %
||T1||/||T2|| : 0.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.165511 |
| 3 2 | 1 1 | 25 | | 0.165511 |
| 6 7 | 1 1 | 86 | | -0.087876 |
| 7 6 | 1 1 | 71 | | 0.087876 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.475813 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.785344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.053673
Printed all double excitations greater than 0.192664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1576 %
Double Excitation Contribution (+/-): 0.3571 % / 1.4853 %
||T1||/||T2|| : 7.2992
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 | | 0.626270 |
| 3 2 | 1 1 | 25 | | 0.626270 |
| 6 7 | 1 1 | 86 | | 0.307675 |
| 7 6 | 1 1 | 71 | | 0.307675 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.030710 |
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.029628 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.030710 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.029628 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.056015 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.056015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027147
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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 0.4796571147 13.0521340374
2 0.8007151710 21.7885681596
3 0.8414155727 22.8960824297
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.918241876524576
@@ 5 2 -198.597183820281288
@@ 5 3 -198.556483418507327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2381 %
Double Excitation Contribution : 5.7619 %
||T1||/||T2|| : 4.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.223572 |
| 3 7 | 1 1 | 184 | | 0.223572 |
| 5 1 | 1 3 | 57 | | 0.895632 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.049627 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.105859 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.052272 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.083962 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.083962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194153
Printed all double excitations greater than 0.048008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5707 %
Double Excitation Contribution : 7.4293 %
||T1||/||T2|| : 3.5299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.673038 |
| 3 7 | 1 1 | 184 | | 0.673038 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.106431 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.106431 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.061337 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061337 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.089461 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.089461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192427
Printed all double excitations greater than 0.054513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1048 %
Double Excitation Contribution : 93.8952 %
||T1||/||T2|| : 0.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.174153 |
| 3 7 | 1 1 | 184 | | 0.174153 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.651625 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.651625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.049416
Printed all double excitations greater than 0.193799
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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 0.1322723581 3.5993139569
2 0.3837540076 10.4424777426
3 0.3851820030 10.4813354740
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.265626633125947
@@ 5 2 -199.014144983647412
@@ 5 3 -199.012716988249593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4831 %
Double Excitation Contribution (+/-): 0.1101 % / 0.4068 %
||T1||/||T2|| : 13.8733
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 | | 0.982961 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003123 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.008261 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008936 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.007777 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009120 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003761 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005469 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005055 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007963 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003697 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007963 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003697 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011246 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007433 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009494 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004032 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004470 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004470 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007284 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003786 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009352 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010923 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004361 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007027 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003870 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004933 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003588 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003119 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003613 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004553 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.002989 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003491 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005847 |
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003128 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003491 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005847 |
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003128 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003119 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003613 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004553 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.002989 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004299 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.002907 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007989 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004270 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.002983 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003703 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003236 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004198 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003197 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004270 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.002983 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003703 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003236 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004198 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003197 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | 0.003001 |
| 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.003034 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003749 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003458 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003215 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003322 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004683 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003020 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004064 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004117 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005478 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003672 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (-) 33351 | -0.002926 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003374 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004318 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003937 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004773 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007609 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003322 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004683 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003020 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004064 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004117 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005478 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003672 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (-) 36306 | -0.002926 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003215 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003374 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004318 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004773 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007609 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003937 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006738 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003855 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004383 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003639 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008388 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003839 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003443 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004541 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.002938 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003283 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004552 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.002970 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006738 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003855 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004383 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003639 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008388 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003839 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003443 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004541 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.002938 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003283 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004552 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.002970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3967 %
Double Excitation Contribution (+/-): 0.0859 % / 99.5174 %
||T1||/||T2|| : 0.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.037199 |
| 3 7 | 1 1 | 184 | | -0.037199 |
| 6 2 | 1 1 | 85 | | -0.019632 |
| 7 3 | 1 1 | 100 | | 0.019632 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.695118 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.012597
Printed all double excitations greater than 0.199603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5188 %
Double Excitation Contribution (+/-): 0.0838 % / 99.3975 %
||T1||/||T2|| : 0.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.038015 |
| 3 7 | 1 1 | 184 | | -0.038015 |
| 5 1 | 1 2 | 29 | | -0.016324 |
| 5 1 | 1 3 | 57 | | -0.028748 |
| 6 2 | 1 1 | 85 | | 0.019367 |
| 7 3 | 1 1 | 100 | | 0.019367 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.694636 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.014405
Printed all double excitations greater than 0.199481
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1700342395 4.6268670199
2 0.6773987077 18.4329564986
3 0.7031945809 19.1348979165
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.227864751733904
@@ 6 2 -198.720500283532459
@@ 6 3 -198.694704410286903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7196 %
Double Excitation Contribution : 15.2804 %
||T1||/||T2|| : 2.3546
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 | 46 | | 0.912422 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.351170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.184086
Printed all double excitations greater than 0.078180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5756 %
Double Excitation Contribution : 84.4244 %
||T1||/||T2|| : 0.4295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.147883 |
| 5 2 | 1 1 | 46 | | 0.342161 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.872262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.078932
Printed all double excitations greater than 0.183766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1308 %
Double Excitation Contribution : 7.8692 %
||T1||/||T2|| : 3.4217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.942718 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.146643 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.128252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191970
Printed all double excitations greater than 0.056104
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.1511775629 4.1137507473
2 0.6024778080 16.3942551105
3 0.6859489563 18.6656205994
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.246721428360473
@@ 6 2 -198.795421183269127
@@ 6 3 -198.711950034894102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9844 %
Double Excitation Contribution (+/-): 0.1493 % / 2.8663 %
||T1||/||T2|| : 5.6711
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 | 46 | | 0.973966 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.146209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.5543 %
Double Excitation Contribution (+/-): 2.2601 % / 67.1856 %
||T1||/||T2|| : 0.6633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.239479 |
| 1 6 | 4 1 | 115 | | -0.111119 |
| 5 2 | 1 1 | 46 | | 0.456698 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.779477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.110552
Printed all double excitations greater than 0.166668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8660 %
Double Excitation Contribution (+/-): 0.4941 % / 1.6399 %
||T1||/||T2|| : 6.7720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.960586 |
| 5 2 | 2 1 | 47 | | -0.198411 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.072759 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.042139 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.049037 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.029310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029217
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1700342395 4.6268670199
2 0.6773987077 18.4329564986
3 0.7031945809 19.1348979165
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.227864751733904
@@ 7 2 -198.720500283532488
@@ 7 3 -198.694704410286931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7196 %
Double Excitation Contribution : 15.2804 %
||T1||/||T2|| : 2.3546
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 | 54 | | 0.912422 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.351170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.184086
Printed all double excitations greater than 0.078180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5756 %
Double Excitation Contribution : 84.4244 %
||T1||/||T2|| : 0.4295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.147883 |
| 5 3 | 1 1 | 54 | | 0.342161 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.872262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.078932
Printed all double excitations greater than 0.183766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1308 %
Double Excitation Contribution : 7.8692 %
||T1||/||T2|| : 3.4217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.942718 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.146643 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.128252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191970
Printed all double excitations greater than 0.056104
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.1511775629 4.1137507473
2 0.6024778080 16.3942551105
3 0.6859489563 18.6656205994
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.246721428360502
@@ 7 2 -198.795421183269127
@@ 7 3 -198.711950034894130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9844 %
Double Excitation Contribution (+/-): 0.1493 % / 2.8663 %
||T1||/||T2|| : 5.6711
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 | 54 | | 0.973966 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.146209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.5543 %
Double Excitation Contribution (+/-): 2.2601 % / 67.1856 %
||T1||/||T2|| : 0.6633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.239479 |
| 1 7 | 4 1 | 123 | | -0.111119 |
| 5 3 | 1 1 | 54 | | 0.456698 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.779477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.110552
Printed all double excitations greater than 0.166668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8660 %
Double Excitation Contribution (+/-): 0.4941 % / 1.6399 %
||T1||/||T2|| : 6.7720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.960586 |
| 5 3 | 2 1 | 55 | | -0.198411 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.072759 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.042139 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.049037 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.029310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029217
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.3817956449 10.3891879818
2 0.8007163130 21.7885992366
3 0.8036605897 21.8687170798
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.016103346382152
@@ 8 2 -198.597182678222993
@@ 8 3 -198.594238401569015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0983 %
Double Excitation Contribution : 99.9017 %
||T1||/||T2|| : 0.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.018392 |
| 3 6 | 1 1 | 71 | | -0.018392 |
| 6 3 | 1 1 | 40 | | -0.010005 |
| 7 2 | 1 1 | 25 | | 0.010005 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.696403 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.696403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.006271
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5704 %
Double Excitation Contribution : 7.4296 %
||T1||/||T2|| : 3.5298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.673038 |
| 3 6 | 1 1 | 71 | | 0.673035 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.106431 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.106431 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.089473 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.089473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192427
Printed all double excitations greater than 0.054515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4647 %
Double Excitation Contribution : 5.5353 %
||T1||/||T2|| : 4.1311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.679844 |
| 3 6 | 1 1 | 71 | | 0.679845 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.108910 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.108910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194386
Printed all double excitations greater than 0.047054
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.3837542696 10.4424848718
2 0.7545372025 20.5320017183
3 0.7858544490 21.3841873450
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.014144721652173
@@ 8 2 -198.643361788720568
@@ 8 3 -198.612044542228858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3966 %
Double Excitation Contribution (+/-): 0.0858 % / 99.5175 %
||T1||/||T2|| : 0.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.037196 |
| 3 6 | 1 1 | 71 | | -0.037196 |
| 6 3 | 1 1 | 40 | | 0.019630 |
| 7 2 | 1 1 | 25 | | 0.019630 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695118 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.012596
Printed all double excitations greater than 0.199603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5103 %
Double Excitation Contribution (+/-): 0.1408 % / 83.3489 %
||T1||/||T2|| : 0.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.275629 |
| 3 6 | 1 1 | 71 | | -0.275629 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.614065 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.614065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.081266
Printed all double excitations greater than 0.182745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.4499 % / 1.3559 %
||T1||/||T2|| : 7.3740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.687323 |
| 3 6 | 1 1 | 71 | | 0.687323 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.054636 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.054636 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.036112 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.036112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3978989912351096
Iter. 1: Coupled cluster CC3 energy : -199.4259780266344535
Iter. 2: Coupled cluster CC3 energy : -199.4233124327850533
Iter. 3: Coupled cluster CC3 energy : -199.4259850779350245
Iter. 4: Coupled cluster CC3 energy : -199.4262914578954451
Iter. 5: Coupled cluster CC3 energy : -199.4262546831749319
Iter. 6: Coupled cluster CC3 energy : -199.4262729200476940
Iter. 7: Coupled cluster CC3 energy : -199.4262728577850794
Iter. 8: Coupled cluster CC3 energy : -199.4262634895611654
Iter. 9: Coupled cluster CC3 energy : -199.4262662763898390
Iter. 10: Coupled cluster CC3 energy : -199.4262651023279034
Iter. 11: Coupled cluster CC3 energy : -199.4262660195764738
Iter. 12: Coupled cluster CC3 energy : -199.4262660454929517
Iter. 13: Coupled cluster CC3 energy : -199.4262660757100889
Iter. 14: Coupled cluster CC3 energy : -199.4262659781112461
Iter. 15: Coupled cluster CC3 energy : -199.4262660035568047
Iter. 16: Coupled cluster CC3 energy : -199.4262660307526858
Iter. 17: Coupled cluster CC3 energy : -199.4262660383933508
CC3 energy converged to within 0.10D-07 is -199.426266038393
Final 2-norm of the CC vector function: 3.81053766D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7321554971
Total RSTAR energy: -199.3978989912
Total CC3 energy: -199.4262660384
+--------------------------------------------+
! 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: 92425
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= 0.738039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2041631279 5.5555613137
2 0.2114790916 5.7546388134
3 0.5933322119 16.1453907825
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.222102910532982
@@ 1 2 -199.214786946812552
@@ 1 3 -198.832933826480428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0739 %
Double Excitation Contribution : 99.9261 %
||T1||/||T2|| : 0.0272
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 | | 0.010381 |
| 3 3 | 1 1 | 97 | | -0.010381 |
| 6 6 | 1 1 | 168 | | -0.013114 |
| 7 7 | 1 1 | 183 | | 0.013114 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.587268 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587268 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.352401 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.352401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.005435
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1240 %
Double Excitation Contribution : 99.8760 %
||T1||/||T2|| : 0.0352
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 | | -0.011143 |
| 3 3 | 1 1 | 97 | | -0.011143 |
| 5 5 | 1 2 | 140 | | -0.020790 |
| 6 6 | 1 1 | 168 | | 0.013381 |
| 7 7 | 1 1 | 183 | | 0.013381 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.570955 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.570955 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.377063 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.377063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.007043
Printed all double excitations greater than 0.199876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3129 %
Double Excitation Contribution : 88.6871 %
||T1||/||T2|| : 0.3572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.093875 |
| 1 1 | 4 3 | 58 | | 0.079610 |
| 5 5 | 1 2 | 140 | | 0.299040 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.198366 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.198366 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.697980 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.338420 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.338420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.067269
Printed all double excitations greater than 0.188348
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= 0.593332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208526 5.674271
2 0.215621 5.867346
3 0.599420 16.311052
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= 0.599420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208348 5.669428
2 0.215453 5.862783
3 0.599178 16.304456
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= 0.599178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208355 5.669616
2 0.215460 5.862962
3 0.599186 16.304675
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.827080224918973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0758 %
Double Excitation Contribution : 99.9242 %
||T1||/||T2|| : 0.0275
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 | | 0.010588 |
| 3 3 | 1 1 | 97 | | -0.010588 |
| 6 6 | 1 1 | 168 | | -0.013307 |
| 7 7 | 1 1 | 183 | | 0.013307 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.585670 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.585670 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.354714 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.354714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.005506
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1258 %
Double Excitation Contribution : 99.8742 %
||T1||/||T2|| : 0.0355
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 | | -0.011337 |
| 3 3 | 1 1 | 97 | | -0.011337 |
| 5 5 | 1 2 | 140 | | -0.020776 |
| 6 6 | 1 1 | 168 | | 0.013561 |
| 7 7 | 1 1 | 183 | | 0.013561 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.569954 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.569954 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.378317 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.378317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.007095
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7702 %
Double Excitation Contribution : 88.2298 %
||T1||/||T2|| : 0.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.096855 |
| 1 1 | 4 3 | 58 | | 0.081394 |
| 5 5 | 1 2 | 140 | | 0.304677 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.191178 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.191178 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.709449 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.326358 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.326358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.068615
Printed all double excitations greater than 0.187861
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= 0.215460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218644 5.949618
2 0.225296 6.130628
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= 0.225296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218400 5.942971
2 0.225064 6.124293
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= 0.225064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218406 5.943118
2 0.225069 6.124441
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.201196981793714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0804 %
Double Excitation Contribution : 99.9196 %
||T1||/||T2|| : 0.0284
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 | | 0.011058 |
| 3 3 | 1 1 | 97 | | -0.011058 |
| 6 6 | 1 1 | 168 | | -0.013756 |
| 7 7 | 1 1 | 183 | | 0.013756 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.582370 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.582370 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.359412 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.359412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.005671
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1304 %
Double Excitation Contribution : 99.8696 %
||T1||/||T2|| : 0.0361
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 | | -0.011782 |
| 3 3 | 1 1 | 97 | | -0.011782 |
| 5 5 | 1 2 | 140 | | -0.020813 |
| 6 6 | 1 1 | 168 | | 0.013977 |
| 7 7 | 1 1 | 183 | | 0.013977 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.567831 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.567831 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.380950 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.380950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.007223
Printed all double excitations greater than 0.199870
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218569 5.947566
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218565 5.947458
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.207700967415974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0804 %
Double Excitation Contribution : 99.9196 %
||T1||/||T2|| : 0.0284
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 | | 0.011058 |
| 3 3 | 1 1 | 97 | | -0.011058 |
| 6 6 | 1 1 | 168 | | -0.013759 |
| 7 7 | 1 1 | 183 | | 0.013759 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.582352 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.582352 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.359434 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.359434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.005672
Printed all double excitations greater than 0.199920
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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= 0.849007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8040941974 21.8805161462
2 0.8168696246 22.2281532053
3 0.8274562354 22.5162295381
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.622171841003450
@@ 1 2 -198.609396413761630
@@ 1 3 -198.598809803004457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3655 %
Double Excitation Contribution (+/-): 1.5559 % / 4.0785 %
||T1||/||T2|| : 4.0924
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 | | 0.458094 |
| 3 3 | 1 1 | 97 | | 0.458094 |
| 5 5 | 1 2 | 140 | | 0.591452 |
| 6 6 | 1 1 | 168 | | 0.269672 |
| 7 7 | 1 1 | 183 | | 0.269672 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.074766 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.074766 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.065474 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066286 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066286 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.062470 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.062470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194284
Printed all double excitations greater than 0.047474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3398 %
Double Excitation Contribution (+/-): 5.5728 % / 15.0873 %
||T1||/||T2|| : 1.9597
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 | | 0.431389 |
| 2 2 | 1 1 | 82 | | -0.406943 |
| 3 3 | 1 1 | 97 | | -0.406943 |
| 5 5 | 1 2 | 140 | | 0.379945 |
| 6 6 | 1 1 | 168 | | -0.233838 |
| 7 7 | 1 1 | 183 | | -0.233838 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.154114 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.176522 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.154114 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.176522 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.169047 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.169047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.178146
Printed all double excitations greater than 0.090907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3973 %
Double Excitation Contribution (+/-): 5.5546 % / 13.0481 %
||T1||/||T2|| : 2.0918
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 | | 0.699440 |
| 5 5 | 1 2 | 140 | | 0.516842 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.158560 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.138633 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.158560 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.138633 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.177662 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.177662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.180441
Printed all double excitations greater than 0.086262
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= 0.827456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804194 21.883236
2 0.817217 22.237594
3 0.827839 22.526652
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= 0.827839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804194 21.883228
2 0.817212 22.237461
3 0.827833 22.526491
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.598432716390278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5821 %
Double Excitation Contribution (+/-): 1.4760 % / 3.9419 %
||T1||/||T2|| : 4.1782
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 | | 0.460860 |
| 3 3 | 1 1 | 97 | | 0.460860 |
| 5 5 | 1 2 | 140 | | 0.587697 |
| 6 6 | 1 1 | 168 | | 0.271303 |
| 7 7 | 1 1 | 183 | | 0.271303 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.072149 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.072149 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.064953 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066304 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066304 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.059777 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.059777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5209 %
Double Excitation Contribution (+/-): 5.2308 % / 14.2483 %
||T1||/||T2|| : 2.0332
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 | | 0.444845 |
| 2 2 | 1 1 | 82 | | -0.399644 |
| 3 3 | 1 1 | 97 | | -0.399644 |
| 5 5 | 1 2 | 140 | | 0.399571 |
| 6 6 | 1 1 | 168 | | -0.229457 |
| 7 7 | 1 1 | 183 | | -0.229457 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.148810 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.170964 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.148810 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.170964 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.163051 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.163051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.179467
Printed all double excitations greater than 0.088270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0114 %
Double Excitation Contribution (+/-): 5.9823 % / 14.0063 %
||T1||/||T2|| : 2.0007
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 | | 0.698574 |
| 5 5 | 1 2 | 140 | | 0.508948 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.164915 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.145361 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.164915 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.145361 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.184774 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.184774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.178898
Printed all double excitations greater than 0.089417
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= 0.817212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804239 21.884454
2 0.817378 22.241982
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= 0.817378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804239 21.884457
2 0.817377 22.241957
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.608889144233899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6812 %
Double Excitation Contribution (+/-): 1.4378 % / 3.8810 %
||T1||/||T2|| : 4.2191
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 | | 0.462099 |
| 3 3 | 1 1 | 97 | | 0.462099 |
| 5 5 | 1 2 | 140 | | 0.585991 |
| 6 6 | 1 1 | 168 | | 0.272049 |
| 7 7 | 1 1 | 183 | | 0.272049 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.070863 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.070863 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.064728 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066298 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066298 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.058558 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.058558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194609
Printed all double excitations greater than 0.046125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0898 %
Double Excitation Contribution (+/-): 5.0720 % / 13.8383 %
||T1||/||T2|| : 2.0708
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 | | 0.451098 |
| 2 2 | 1 1 | 82 | | -0.396036 |
| 3 3 | 1 1 | 97 | | -0.396036 |
| 5 5 | 1 2 | 140 | | 0.408963 |
| 6 6 | 1 1 | 168 | | -0.227223 |
| 7 7 | 1 1 | 183 | | -0.227223 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.146286 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.168150 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.146286 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.168150 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.160035 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.160035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.180100
Printed all double excitations greater than 0.086972
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804292 21.885888
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.621974416811156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7999 %
Double Excitation Contribution (+/-): 1.3920 % / 3.8080 %
||T1||/||T2|| : 4.2697
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 | | 0.463613 |
| 3 3 | 1 1 | 97 | | 0.463613 |
| 5 5 | 1 2 | 140 | | 0.583921 |
| 6 6 | 1 1 | 168 | | 0.272893 |
| 7 7 | 1 1 | 183 | | 0.272893 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.069294 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.069294 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.064459 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.066290 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.066290 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.057029 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.057029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045607
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.767314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0957212259 2.6047070557
2 0.5911795340 16.0868134371
3 0.7641479318 20.7935229655
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.330544812467792
@@ 2 2 -198.835086504380655
@@ 2 3 -198.662118106590441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7863 %
Double Excitation Contribution : 15.2137 %
||T1||/||T2|| : 2.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.912362 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.349240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.184159
Printed all double excitations greater than 0.078010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1293 %
Double Excitation Contribution : 88.8707 %
||T1||/||T2|| : 0.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.081673 |
| 5 6 | 1 1 | 111 | | 0.311300 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.899205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.066721
Printed all double excitations greater than 0.188543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9911 %
Double Excitation Contribution : 8.0089 %
||T1||/||T2|| : 3.3891
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 | | 0.614541 |
| 5 6 | 2 1 | 112 | | -0.728207 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.061186 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.100643 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.098739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191824
Printed all double excitations greater than 0.056600
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= 0.764148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095735 2.605087
2 0.591288 16.089760
3 0.764150 20.793567
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.662116486739137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7906 %
Double Excitation Contribution : 15.2094 %
||T1||/||T2|| : 2.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.912386 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.349178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.184164
Printed all double excitations greater than 0.077998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1280 %
Double Excitation Contribution : 88.8720 %
||T1||/||T2|| : 0.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.081690 |
| 5 6 | 1 1 | 111 | | 0.311269 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.899204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.066717
Printed all double excitations greater than 0.188544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9935 %
Double Excitation Contribution : 8.0065 %
||T1||/||T2|| : 3.3897
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 | | 0.614546 |
| 5 6 | 2 1 | 112 | | -0.728221 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.061181 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.100627 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.098728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191826
Printed all double excitations greater than 0.056592
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= 0.591288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096498 2.625848
2 0.596952 16.243879
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= 0.596952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096475 2.625210
2 0.596776 16.239098
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= 0.596776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096475 2.625229
2 0.596781 16.239250
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.829484559643532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0201 %
Double Excitation Contribution : 14.9799 %
||T1||/||T2|| : 2.3824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.913646 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.346141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.184413
Printed all double excitations greater than 0.077408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0786 %
Double Excitation Contribution : 88.9214 %
||T1||/||T2|| : 0.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.083082 |
| 5 6 | 1 1 | 111 | | 0.309687 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.898940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.066569
Printed all double excitations greater than 0.188596
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098441 2.678722
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098435 2.678541
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.327831461208177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5763 %
Double Excitation Contribution : 14.4237 %
||T1||/||T2|| : 2.4358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.916688 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.338638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.185015
Printed all double excitations greater than 0.075957
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.736207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0650213158 1.7693200069
2 0.5234507307 14.2438189486
3 0.7315187253 19.9056370913
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.361244722561310
@@ 2 2 -198.902815307672682
@@ 2 3 -198.694747313080455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8515 %
Double Excitation Contribution (+/-): 0.1934 % / 2.9551 %
||T1||/||T2|| : 5.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.972609 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.144653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7928 %
Double Excitation Contribution (+/-): 3.3869 % / 74.8203 %
||T1||/||T2|| : 0.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.143655 |
| 1 2 | 4 1 | 49 | | -0.094828 |
| 5 6 | 1 1 | 111 | | 0.418671 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.832007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.093366
Printed all double excitations greater than 0.176870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8073 %
Double Excitation Contribution (+/-): 0.4428 % / 2.7499 %
||T1||/||T2|| : 5.5065
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 | | 0.706012 |
| 5 6 | 2 1 | 112 | | -0.670179 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.086498 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.052428 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.040151 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.059348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035736
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= 0.731519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065032 1.769620
2 0.523620 14.248424
3 0.731504 19.905246
Converged root to diff. 0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.694761702165039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8528 %
Double Excitation Contribution (+/-): 0.1934 % / 2.9539 %
||T1||/||T2|| : 5.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.972617 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.144611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7915 %
Double Excitation Contribution (+/-): 3.3873 % / 74.8212 %
||T1||/||T2|| : 0.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.143703 |
| 1 2 | 4 1 | 49 | | -0.094850 |
| 5 6 | 1 1 | 111 | | 0.418628 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.832000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.093363
Printed all double excitations greater than 0.176871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8072 %
Double Excitation Contribution (+/-): 0.4428 % / 2.7500 %
||T1||/||T2|| : 5.5064
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 | | 0.706012 |
| 5 6 | 2 1 | 112 | | -0.670182 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.086498 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.052428 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.040149 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.059348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035737
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= 0.523620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065720 1.788341
2 0.530656 14.439898
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= 0.530656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065705 1.787922
2 0.530433 14.433808
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= 0.530433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065705 1.787930
2 0.530440 14.433995
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.895826475197936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.1925 % / 2.8963 %
||T1||/||T2|| : 5.6014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.972946 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.142919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7918 %
Double Excitation Contribution (+/-): 3.3930 % / 74.8152 %
||T1||/||T2|| : 0.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.146957 |
| 1 2 | 4 1 | 49 | | -0.095295 |
| 5 6 | 1 1 | 111 | | 0.416720 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.831255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.093363
Printed all double excitations greater than 0.176871
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067078 1.825286
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067078 1.825274
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.359188454658181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0185 %
Double Excitation Contribution (+/-): 0.1911 % / 2.7905 %
||T1||/||T2|| : 5.7044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.973547 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.139728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.767314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0957212259 2.6047070557
2 0.5911795340 16.0868134371
3 0.7641479318 20.7935229655
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.330544812467792
@@ 3 2 -198.835086504380655
@@ 3 3 -198.662118106590441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7863 %
Double Excitation Contribution : 15.2137 %
||T1||/||T2|| : 2.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.912362 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.349240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.184159
Printed all double excitations greater than 0.078010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1293 %
Double Excitation Contribution : 88.8707 %
||T1||/||T2|| : 0.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.081673 |
| 5 7 | 1 1 | 119 | | 0.311300 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.899205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.066721
Printed all double excitations greater than 0.188543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9911 %
Double Excitation Contribution : 8.0089 %
||T1||/||T2|| : 3.3891
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 | | 0.614541 |
| 5 7 | 2 1 | 120 | | -0.728207 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.061186 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.100643 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.098739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191824
Printed all double excitations greater than 0.056600
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= 0.764148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095735 2.605087
2 0.591288 16.089760
3 0.764150 20.793567
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.662116486739137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7906 %
Double Excitation Contribution : 15.2094 %
||T1||/||T2|| : 2.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.912386 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.349178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.184164
Printed all double excitations greater than 0.077998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1280 %
Double Excitation Contribution : 88.8720 %
||T1||/||T2|| : 0.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.081690 |
| 5 7 | 1 1 | 119 | | 0.311269 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.899204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.066717
Printed all double excitations greater than 0.188544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9935 %
Double Excitation Contribution : 8.0065 %
||T1||/||T2|| : 3.3897
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 | | 0.614546 |
| 5 7 | 2 1 | 120 | | -0.728221 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.061181 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.100627 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.098728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191826
Printed all double excitations greater than 0.056592
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= 0.591288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096498 2.625848
2 0.596952 16.243879
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= 0.596952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096475 2.625210
2 0.596776 16.239098
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= 0.596776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096475 2.625229
2 0.596781 16.239250
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.829484559643532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0201 %
Double Excitation Contribution : 14.9799 %
||T1||/||T2|| : 2.3824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.913646 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.346141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.184413
Printed all double excitations greater than 0.077408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0786 %
Double Excitation Contribution : 88.9214 %
||T1||/||T2|| : 0.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.083082 |
| 5 7 | 1 1 | 119 | | 0.309687 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.898940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.066569
Printed all double excitations greater than 0.188596
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098441 2.678722
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098435 2.678541
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.327831461208177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5763 %
Double Excitation Contribution : 14.4237 %
||T1||/||T2|| : 2.4358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.916688 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.338638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.185015
Printed all double excitations greater than 0.075957
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.736207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0650213158 1.7693200069
2 0.5234507307 14.2438189486
3 0.7315187253 19.9056370913
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.361244722561338
@@ 3 2 -198.902815307672682
@@ 3 3 -198.694747313080455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8515 %
Double Excitation Contribution (+/-): 0.1934 % / 2.9551 %
||T1||/||T2|| : 5.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.972609 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.144653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7928 %
Double Excitation Contribution (+/-): 3.3869 % / 74.8203 %
||T1||/||T2|| : 0.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.143655 |
| 1 3 | 4 1 | 57 | | -0.094828 |
| 5 7 | 1 1 | 119 | | 0.418671 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.832007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.093366
Printed all double excitations greater than 0.176870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8073 %
Double Excitation Contribution (+/-): 0.4428 % / 2.7499 %
||T1||/||T2|| : 5.5065
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 | | 0.706012 |
| 5 7 | 2 1 | 120 | | -0.670179 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.086498 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.052428 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.040151 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.059348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035736
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= 0.731519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065032 1.769620
2 0.523620 14.248424
3 0.731504 19.905246
Converged root to diff. 0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.694761702165039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8528 %
Double Excitation Contribution (+/-): 0.1934 % / 2.9539 %
||T1||/||T2|| : 5.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.972617 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.144611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7915 %
Double Excitation Contribution (+/-): 3.3873 % / 74.8212 %
||T1||/||T2|| : 0.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.143703 |
| 1 3 | 4 1 | 57 | | -0.094850 |
| 5 7 | 1 1 | 119 | | 0.418628 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.832000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.093363
Printed all double excitations greater than 0.176871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8072 %
Double Excitation Contribution (+/-): 0.4428 % / 2.7500 %
||T1||/||T2|| : 5.5064
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 | | 0.706012 |
| 5 7 | 2 1 | 120 | | -0.670182 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.086498 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.052428 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.040149 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.059348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035737
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= 0.523620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065720 1.788341
2 0.530656 14.439898
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= 0.530656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065705 1.787922
2 0.530433 14.433808
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= 0.530433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065705 1.787930
2 0.530440 14.433995
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.895826475197936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.1925 % / 2.8963 %
||T1||/||T2|| : 5.6014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.972946 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.142919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7918 %
Double Excitation Contribution (+/-): 3.3930 % / 74.8152 %
||T1||/||T2|| : 0.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.146957 |
| 1 3 | 4 1 | 57 | | -0.095295 |
| 5 7 | 1 1 | 119 | | 0.416720 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.831255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.093363
Printed all double excitations greater than 0.176871
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067078 1.825286
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067078 1.825274
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.359188454658181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0185 %
Double Excitation Contribution (+/-): 0.1911 % / 2.7905 %
||T1||/||T2|| : 5.7044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.973547 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.139728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 0.872869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1998005345 5.4368491088
2 0.5863892599 15.9564634476
3 0.8671136021 23.5953613803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.226465503922753
@@ 4 2 -198.839876778498478
@@ 4 3 -198.559152436296273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0370 %
Double Excitation Contribution : 99.9630 %
||T1||/||T2|| : 0.0192
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 | | -0.007300 |
| 3 2 | 1 1 | 25 | | -0.007300 |
| 6 7 | 1 1 | 86 | | 0.009264 |
| 7 6 | 1 1 | 71 | | 0.009264 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.845884 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.502310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.003848
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1284 %
Double Excitation Contribution : 99.8716 %
||T1||/||T2|| : 0.0359
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 | | 0.021390 |
| 3 2 | 1 1 | 25 | | 0.021390 |
| 6 7 | 1 1 | 86 | | 0.010254 |
| 7 6 | 1 1 | 71 | | 0.010254 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.497271 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.839402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.007167
Printed all double excitations greater than 0.199872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5959 %
Double Excitation Contribution : 13.4041 %
||T1||/||T2|| : 2.5417
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 | | 0.626812 |
| 3 2 | 1 1 | 25 | | 0.626812 |
| 6 7 | 1 1 | 86 | | 0.195504 |
| 7 6 | 1 1 | 71 | | 0.195504 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.109253 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.109253 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.179400 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.179400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.186114
Printed all double excitations greater than 0.073223
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= 0.867114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199993 5.442090
2 0.586870 15.969548
3 0.867121 23.595560
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.559145128173157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution : 99.9629 %
||T1||/||T2|| : 0.0193
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 | | -0.007307 |
| 3 2 | 1 1 | 25 | | -0.007307 |
| 6 7 | 1 1 | 86 | | 0.009271 |
| 7 6 | 1 1 | 71 | | 0.009271 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.845773 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.502487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.003851
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1291 %
Double Excitation Contribution : 99.8709 %
||T1||/||T2|| : 0.0360
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 | | 0.021450 |
| 3 2 | 1 1 | 25 | | 0.021450 |
| 6 7 | 1 1 | 86 | | 0.010287 |
| 7 6 | 1 1 | 71 | | 0.010287 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.497403 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.839259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.007185
Printed all double excitations greater than 0.199871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6118 %
Double Excitation Contribution : 13.3882 %
||T1||/||T2|| : 2.5435
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 | | 0.626877 |
| 3 2 | 1 1 | 25 | | 0.626877 |
| 6 7 | 1 1 | 86 | | 0.195499 |
| 7 6 | 1 1 | 71 | | 0.195499 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.109174 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.109174 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.179263 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.179263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.186131
Printed all double excitations greater than 0.073180
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= 0.586870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208712 5.679351
2 0.607863 16.540806
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= 0.607863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208100 5.662698
2 0.606437 16.501987
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= 0.606437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208142 5.663836
2 0.606535 16.504655
Converged root to diff. -0.000098 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.819731118387949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0390 %
Double Excitation Contribution : 99.9610 %
||T1||/||T2|| : 0.0198
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 | | -0.007604 |
| 3 2 | 1 1 | 25 | | -0.007604 |
| 6 7 | 1 1 | 86 | | 0.009544 |
| 7 6 | 1 1 | 71 | | 0.009544 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.841389 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.509286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.003952
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1604 %
Double Excitation Contribution : 99.8396 %
||T1||/||T2|| : 0.0401
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 | | 0.023975 |
| 3 2 | 1 1 | 25 | | 0.023975 |
| 6 7 | 1 1 | 86 | | 0.011919 |
| 7 6 | 1 1 | 71 | | 0.011919 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.502262 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.833649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.008010
Printed all double excitations greater than 0.199840
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218823 5.954472
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218559 5.947301
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218566 5.947478
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.207700228977643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0415 %
Double Excitation Contribution : 99.9585 %
||T1||/||T2|| : 0.0204
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 | | -0.007948 |
| 3 2 | 1 1 | 25 | | -0.007948 |
| 6 7 | 1 1 | 86 | | 0.009886 |
| 7 6 | 1 1 | 71 | | 0.009886 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.836680 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.516464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.004076
Printed all double excitations greater than 0.199958
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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= 0.849008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1892135993 5.1487639472
2 0.5068587881 13.7923292220
3 0.8196818529 22.3046778300
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.237052439133265
@@ 4 2 -198.919407250336718
@@ 4 3 -198.606584185463703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1393 %
Double Excitation Contribution (+/-): 0.0879 % / 99.7727 %
||T1||/||T2|| : 0.0374
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 | | -0.012928 |
| 3 2 | 1 1 | 25 | | 0.012928 |
| 6 7 | 1 1 | 86 | | 0.018574 |
| 7 6 | 1 1 | 71 | | -0.018574 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.881702 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.433796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.007465
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3427 %
Double Excitation Contribution (+/-): 0.0942 % / 99.5631 %
||T1||/||T2|| : 0.0586
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 | | -0.035446 |
| 3 2 | 1 1 | 25 | | 0.035446 |
| 6 7 | 1 1 | 86 | | -0.013416 |
| 7 6 | 1 1 | 71 | | 0.013416 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.428782 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.875816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.011708
Printed all double excitations greater than 0.199657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0954 %
Double Excitation Contribution (+/-): 30.9592 % / 68.9454 %
||T1||/||T2|| : 0.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.020437 |
| 7 6 | 1 1 | 71 | | -0.020436 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | -0.381770 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.377655 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | -0.381770 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.377645 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.404468 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.404479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.006178
Printed all double excitations greater than 0.199905
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= 0.819682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190283 5.177851
2 0.509268 13.857898
3 0.820684 22.331943
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= 0.820684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190246 5.176868
2 0.509187 13.855693
3 0.820650 22.331021
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.605616093119778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1403 %
Double Excitation Contribution (+/-): 0.0878 % / 99.7719 %
||T1||/||T2|| : 0.0375
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 | | -0.012995 |
| 3 2 | 1 1 | 25 | | 0.012995 |
| 6 7 | 1 1 | 86 | | 0.018656 |
| 7 6 | 1 1 | 71 | | -0.018656 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.880900 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.435331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.007492
Printed all double excitations greater than 0.199860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3504 %
Double Excitation Contribution (+/-): 0.0942 % / 99.5554 %
||T1||/||T2|| : 0.0593
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 | | -0.035848 |
| 3 2 | 1 1 | 25 | | 0.035848 |
| 6 7 | 1 1 | 86 | | -0.013702 |
| 7 6 | 1 1 | 71 | | 0.013702 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.430075 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.874856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.011839
Printed all double excitations greater than 0.199649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0987 %
Double Excitation Contribution (+/-): 30.9071 % / 68.9942 %
||T1||/||T2|| : 0.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.020821 |
| 7 6 | 1 1 | 71 | | -0.020821 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | -0.381422 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.377938 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | -0.381422 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.377926 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.404541 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.404554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.006282
Printed all double excitations greater than 0.199901
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= 0.509187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200551 5.457258
2 0.531789 14.470702
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= 0.531789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199860 5.438478
2 0.530311 14.430506
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= 0.530311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199906 5.439711
2 0.530408 14.433148
Converged root to diff. -0.000097 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.895857599349341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1488 %
Double Excitation Contribution (+/-): 0.0868 % / 99.7644 %
||T1||/||T2|| : 0.0386
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 | | -0.013599 |
| 3 2 | 1 1 | 25 | | 0.013599 |
| 6 7 | 1 1 | 86 | | 0.019313 |
| 7 6 | 1 1 | 71 | | -0.019313 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.873986 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.448286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.007715
Printed all double excitations greater than 0.199851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4290 %
Double Excitation Contribution (+/-): 0.0940 % / 99.4770 %
||T1||/||T2|| : 0.0656
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 | | -0.039718 |
| 3 2 | 1 1 | 25 | | 0.039718 |
| 6 7 | 1 1 | 86 | | -0.016371 |
| 7 6 | 1 1 | 71 | | 0.016371 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.440870 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.866471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.013100
Printed all double excitations greater than 0.199571
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209274 5.694641
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209028 5.687950
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209035 5.688126
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.217231247859019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1568 %
Double Excitation Contribution (+/-): 0.0860 % / 99.7573 %
||T1||/||T2|| : 0.0396
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 | | -0.014143 |
| 3 2 | 1 1 | 25 | | 0.014143 |
| 6 7 | 1 1 | 86 | | 0.019906 |
| 7 6 | 1 1 | 71 | | -0.019906 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.868325 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.458554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.007919
Printed all double excitations greater than 0.199843
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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= 0.841416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4560221342 12.4089935010
2 0.5637905165 15.3415203572
3 0.6377153999 17.3531187637
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.970243904229477
@@ 5 2 -198.862475521937853
@@ 5 3 -198.788550638478142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0933 %
Double Excitation Contribution : 9.9067 %
||T1||/||T2|| : 3.0156
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 | | 0.899932 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.105830 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.165652 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.165652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.189835
Printed all double excitations greater than 0.062950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1330 %
Double Excitation Contribution : 99.8670 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.021237 |
| 3 7 | 1 1 | 184 | | -0.021237 |
| 6 2 | 1 1 | 85 | | 0.011468 |
| 7 3 | 1 1 | 100 | | -0.011468 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.689037 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.689037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.007294
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6627 %
Double Excitation Contribution : 93.3373 %
||T1||/||T2|| : 0.2672
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 | | 0.144490 |
| 5 1 | 1 3 | 57 | | 0.206732 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.653114 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.653114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.051625
Printed all double excitations greater than 0.193222
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= 0.637715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459712 12.509397
2 0.579836 15.778131
3 0.651326 17.723481
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= 0.651326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459488 12.503299
2 0.578839 15.751022
3 0.650480 17.700448
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= 0.650480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459501 12.503652
2 0.578902 15.752724
3 0.650533 17.701891
Converged root to diff. -0.000053 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.775733484474443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5520 %
Double Excitation Contribution : 9.4480 %
||T1||/||T2|| : 3.0958
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 | | 0.900145 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.107353 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.157707 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.157707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.190318
Printed all double excitations greater than 0.061475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1611 %
Double Excitation Contribution : 99.8389 %
||T1||/||T2|| : 0.0402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.023770 |
| 3 7 | 1 1 | 184 | | -0.023770 |
| 6 2 | 1 1 | 85 | | 0.012383 |
| 7 3 | 1 1 | 100 | | -0.012383 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.687756 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.687756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.008027
Printed all double excitations greater than 0.199839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1844 %
Double Excitation Contribution : 93.8156 %
||T1||/||T2|| : 0.2567
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 | | 0.148174 |
| 5 1 | 1 3 | 57 | | 0.192793 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.653856 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.653856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.049737
Printed all double excitations greater than 0.193717
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= 0.578902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460652 12.534979
2 0.584029 15.892240
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= 0.584029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460573 12.532816
2 0.583671 15.882491
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= 0.583671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460578 12.532957
2 0.583696 15.883177
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.842570002360389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6862 %
Double Excitation Contribution : 9.3138 %
||T1||/||T2|| : 3.1204
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 | | 0.900161 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.107801 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.155309 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.155309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.190459
Printed all double excitations greater than 0.061037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1710 %
Double Excitation Contribution : 99.8290 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.024606 |
| 3 7 | 1 1 | 184 | | -0.024606 |
| 6 2 | 1 1 | 85 | | 0.012683 |
| 7 3 | 1 1 | 100 | | -0.012683 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.687340 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.687340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.008270
Printed all double excitations greater than 0.199829
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462404 12.582654
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462380 12.582009
Converged root to diff. 0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.963885704050000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9001 %
Double Excitation Contribution : 9.0999 %
||T1||/||T2|| : 3.1606
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 | | 0.900094 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.108491 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.151406 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.151406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.190683
Printed all double excitations greater than 0.060332
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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= 0.385182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1434446246 3.9033267919
2 0.2359902398 6.4216210862
3 0.2377444989 6.4693569042
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.282821413828117
@@ 5 2 -199.190275798550715
@@ 5 3 -199.188521539464574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4042 %
Double Excitation Contribution (+/-): 0.1181 % / 0.4777 %
||T1||/||T2|| : 12.9164
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 | | 0.982975 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003170 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009067 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009801 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008321 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009625 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003985 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005648 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005180 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008438 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003672 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008438 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003672 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011612 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007874 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010341 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004108 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005025 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005025 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007804 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004048 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010162 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011470 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004540 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007246 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004241 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005280 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003833 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003643 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004040 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005077 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003125 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003616 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006181 |
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003201 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003616 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006181 |
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003201 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003643 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004040 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005077 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003125 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004256 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003116 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008897 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004328 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003783 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003267 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004102 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003173 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004328 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003783 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003267 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004102 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003173 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003659 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003485 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003632 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004904 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003132 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004077 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004210 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005429 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003864 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003441 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004065 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005161 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008231 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003632 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004904 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003132 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004077 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004210 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005429 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003864 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003441 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005161 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008231 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004065 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007777 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004063 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004809 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003863 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009724 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003909 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003859 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012825 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004384 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003642 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004894 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007777 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004063 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004809 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003863 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009724 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003909 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003859 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012825 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004384 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003642 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.003088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1930 %
Double Excitation Contribution (+/-): 0.0817 % / 99.7253 %
||T1||/||T2|| : 0.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.023807 |
| 3 7 | 1 1 | 184 | | -0.023807 |
| 6 2 | 1 1 | 85 | | -0.014665 |
| 7 3 | 1 1 | 100 | | 0.014665 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.695055 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.008787
Printed all double excitations greater than 0.199807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7084 %
Double Excitation Contribution (+/-): 0.0800 % / 99.2116 %
||T1||/||T2|| : 0.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.023356 |
| 3 7 | 1 1 | 184 | | -0.023356 |
| 5 1 | 1 3 | 57 | | -0.070396 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.693216 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.693216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.016833
Printed all double excitations greater than 0.199290
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= 0.237744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143665 3.909337
2 0.239463 6.516111
3 0.241202 6.563438
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= 0.241202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143662 3.909231
2 0.239384 6.513962
3 0.241123 6.561299
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.185142737442590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4078 %
Double Excitation Contribution (+/-): 0.1179 % / 0.4743 %
||T1||/||T2|| : 12.9564
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 | | 0.982982 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003169 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009044 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009775 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008310 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009615 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003979 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005645 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005178 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008428 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003676 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008428 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003676 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011597 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007860 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010307 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004109 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005006 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005006 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007794 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004041 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010140 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011459 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004537 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007243 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004227 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005270 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003827 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003621 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004025 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005058 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003121 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003615 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006172 |
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003199 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003615 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006172 |
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003199 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003621 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004025 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005058 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003121 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004259 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003111 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008871 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004330 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003782 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003265 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004109 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003174 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004330 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003782 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003265 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004109 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003174 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003664 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003487 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003615 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004897 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003126 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004083 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004205 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005436 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003860 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003440 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004061 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005153 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008213 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003615 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004897 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003126 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004083 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004205 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005436 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003860 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003440 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005153 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008213 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004061 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007751 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004060 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004797 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003857 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009690 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003908 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003845 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012381 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004313 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003624 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004886 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007751 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004060 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004797 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003857 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009690 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003908 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003845 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012381 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004313 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003624 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.003078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1977 %
Double Excitation Contribution (+/-): 0.0813 % / 99.7210 %
||T1||/||T2|| : 0.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.024181 |
| 3 7 | 1 1 | 184 | | -0.024181 |
| 6 2 | 1 1 | 85 | | -0.014822 |
| 7 3 | 1 1 | 100 | | 0.014822 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.694997 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.008892
Printed all double excitations greater than 0.199802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6832 %
Double Excitation Contribution (+/-): 0.0796 % / 99.2372 %
||T1||/||T2|| : 0.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.023759 |
| 3 7 | 1 1 | 184 | | -0.023759 |
| 5 1 | 1 3 | 57 | | -0.068265 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.693263 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.693263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.016531
Printed all double excitations greater than 0.199316
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= 0.239384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143664 3.909286
2 0.239425 6.515093
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.186840783127224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4078 %
Double Excitation Contribution (+/-): 0.1179 % / 0.4743 %
||T1||/||T2|| : 12.9564
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 | | 0.982982 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003169 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009044 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009775 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008310 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009615 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003979 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005645 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005178 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008428 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003676 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008428 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003676 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011597 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007860 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010307 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004109 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005006 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005006 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007794 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004041 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010140 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011459 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004537 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007243 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004227 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005270 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003827 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003621 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004025 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005058 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003121 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003615 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006172 |
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003199 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003615 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006172 |
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003199 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003621 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004025 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005058 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003121 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004259 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003111 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008871 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004330 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003782 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003265 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004109 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003174 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004330 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003782 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003265 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004109 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003174 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003664 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003487 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003615 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004897 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003126 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004083 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004205 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005436 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003860 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003440 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004061 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005153 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008213 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003615 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004897 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003126 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004083 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004205 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005436 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003860 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003440 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005153 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008213 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004061 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007751 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004060 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004797 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003857 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009690 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003908 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003845 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012381 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004313 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003624 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004886 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007751 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004060 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004797 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003857 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009690 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003908 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003845 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012381 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004313 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003624 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.003078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1977 %
Double Excitation Contribution (+/-): 0.0813 % / 99.7210 %
||T1||/||T2|| : 0.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.024181 |
| 3 7 | 1 1 | 184 | | -0.024181 |
| 6 2 | 1 1 | 85 | | -0.014822 |
| 7 3 | 1 1 | 100 | | 0.014822 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.694997 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.008892
Printed all double excitations greater than 0.199802
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143799 3.912967
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143799 3.912963
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.282467285048256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4090 %
Double Excitation Contribution (+/-): 0.1177 % / 0.4733 %
||T1||/||T2|| : 12.9699
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 | | 0.982981 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003169 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009028 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009759 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008303 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009608 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.003975 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005643 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.005177 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008420 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003676 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008420 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003676 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011588 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007851 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010281 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004108 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004996 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004996 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007785 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004036 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010126 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011452 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004535 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.007240 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004219 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005263 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003825 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003607 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004015 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005048 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003119 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003613 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006169 |
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003199 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003613 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006169 |
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003199 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003607 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004015 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005048 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003119 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004260 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003107 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008855 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004329 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003781 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003263 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004112 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003175 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004329 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003781 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003263 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004112 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003175 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003667 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003489 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003262 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003606 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004895 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003123 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004086 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004202 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005440 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003857 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003440 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004360 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004061 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005147 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008206 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003606 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004895 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003123 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004086 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004202 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005440 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003857 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003262 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003440 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004360 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005147 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008206 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004061 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007728 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004057 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004791 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003855 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009660 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003908 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003836 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012320 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004288 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003614 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004881 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007728 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004057 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004791 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003855 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009660 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003908 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003836 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012320 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004288 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003614 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.003075
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.703195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1489241552 4.0524324045
2 0.5356144826 14.5748114738
3 0.7001815788 19.0529099567
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.277341883223727
@@ 6 2 -198.890651555816987
@@ 6 3 -198.726084459621092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1329 %
Double Excitation Contribution : 26.8671 %
||T1||/||T2|| : 1.6499
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 | 46 | | 0.847483 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.484122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.171036
Printed all double excitations greater than 0.103667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7271 %
Double Excitation Contribution : 78.2729 %
||T1||/||T2|| : 0.5269
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 | 46 | | 0.447589 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.838117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.093225
Printed all double excitations greater than 0.176944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1211 %
Double Excitation Contribution : 8.8789 %
||T1||/||T2|| : 3.2035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.939081 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.189025 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.071150 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059595
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= 0.700182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148946 4.053033
2 0.535708 14.577366
3 0.700181 19.052898
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.726084903795169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1423 %
Double Excitation Contribution : 26.8577 %
||T1||/||T2|| : 1.6503
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 | 46 | | 0.847538 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.484023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.171047
Printed all double excitations greater than 0.103649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7224 %
Double Excitation Contribution : 78.2776 %
||T1||/||T2|| : 0.5268
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 | 46 | | 0.447531 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.838138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.093215
Printed all double excitations greater than 0.176949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1243 %
Double Excitation Contribution : 8.8757 %
||T1||/||T2|| : 3.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.939100 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.188984 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.071147 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059584
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= 0.535708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150117 4.084893
2 0.540657 14.712035
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= 0.540657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150083 4.083970
2 0.540517 14.708218
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= 0.540517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150084 4.083996
2 0.540521 14.708329
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.885744889558140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6344 %
Double Excitation Contribution : 26.3656 %
||T1||/||T2|| : 1.6712
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 | 46 | | 0.850422 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.479092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.171621
Printed all double excitations greater than 0.102695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4958 %
Double Excitation Contribution : 78.5042 %
||T1||/||T2|| : 0.5233
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 | 46 | | 0.444570 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.839060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.092727
Printed all double excitations greater than 0.177205
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152560 4.151362
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152544 4.150930
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.273722179679794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6333 %
Double Excitation Contribution : 25.3667 %
||T1||/||T2|| : 1.7153
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 | 46 | | 0.856241 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.468902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.172781
Printed all double excitations greater than 0.100731
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.685949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1395887269 3.7984024787
2 0.4505060139 12.2588922335
3 0.6834632185 18.5979802310
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.286677311506736
@@ 6 2 -198.975760024480280
@@ 6 3 -198.742802819929807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0083 %
Double Excitation Contribution (+/-): 0.1408 % / 5.8509 %
||T1||/||T2|| : 3.9610
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 | 46 | | 0.958833 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.222819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.193916
Printed all double excitations greater than 0.048956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.9717 %
Double Excitation Contribution (+/-): 2.1621 % / 56.8662 %
||T1||/||T2|| : 0.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.146013 |
| 5 2 | 1 1 | 46 | | 0.603909 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.717827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.128018
Printed all double excitations greater than 0.153660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0802 %
Double Excitation Contribution (+/-): 0.6826 % / 2.2372 %
||T1||/||T2|| : 5.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.957545 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.092509 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059552 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.046570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034175
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= 0.683463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139596 3.798592
2 0.450589 12.261143
3 0.683447 18.597537
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.742819090706917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0105 %
Double Excitation Contribution (+/-): 0.1408 % / 5.8487 %
||T1||/||T2|| : 3.9618
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 | 46 | | 0.958844 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.222769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.193918
Printed all double excitations greater than 0.048947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.9683 %
Double Excitation Contribution (+/-): 2.1622 % / 56.8695 %
||T1||/||T2|| : 0.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.146015 |
| 5 2 | 1 1 | 46 | | 0.603881 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.717849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.128013
Printed all double excitations greater than 0.153664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0802 %
Double Excitation Contribution (+/-): 0.6826 % / 2.2372 %
||T1||/||T2|| : 5.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.957545 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.092510 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059552 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.046570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034175
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= 0.450589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140802 3.831420
2 0.458135 12.466498
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= 0.458135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140773 3.830615
2 0.457907 12.460288
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= 0.457907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140773 3.830631
2 0.457914 12.460469
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.968352209645872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2231 %
Double Excitation Contribution (+/-): 0.1408 % / 5.6361 %
||T1||/||T2|| : 4.0386
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 | 46 | | 0.959988 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.218174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.194137
Printed all double excitations greater than 0.048070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5186 %
Double Excitation Contribution (+/-): 2.1676 % / 57.3137 %
||T1||/||T2|| : 0.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.149922 |
| 5 2 | 1 1 | 46 | | 0.598742 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.720236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.127309
Printed all double excitations greater than 0.154248
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142239 3.870518
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142239 3.870520
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.284027054895859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4641 %
Double Excitation Contribution (+/-): 0.1410 % / 5.3949 %
||T1||/||T2|| : 4.1309
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 | 46 | | 0.961276 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.212831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194385
Printed all double excitations greater than 0.047057
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.703195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1489241552 4.0524324045
2 0.5356144826 14.5748114738
3 0.7001815788 19.0529099567
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.277341883223727
@@ 7 2 -198.890651555816987
@@ 7 3 -198.726084459621092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1329 %
Double Excitation Contribution : 26.8671 %
||T1||/||T2|| : 1.6499
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 | 54 | | 0.847483 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.484122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.171036
Printed all double excitations greater than 0.103667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7271 %
Double Excitation Contribution : 78.2729 %
||T1||/||T2|| : 0.5269
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 | 54 | | 0.447589 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.838117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.093225
Printed all double excitations greater than 0.176944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1211 %
Double Excitation Contribution : 8.8789 %
||T1||/||T2|| : 3.2035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.939081 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.189025 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.071150 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059595
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= 0.700182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148946 4.053033
2 0.535708 14.577366
3 0.700181 19.052898
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.726084903795197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1423 %
Double Excitation Contribution : 26.8577 %
||T1||/||T2|| : 1.6503
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 | 54 | | 0.847538 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.484023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.171047
Printed all double excitations greater than 0.103649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7224 %
Double Excitation Contribution : 78.2776 %
||T1||/||T2|| : 0.5268
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 | 54 | | 0.447531 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.838138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.093215
Printed all double excitations greater than 0.176949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1243 %
Double Excitation Contribution : 8.8757 %
||T1||/||T2|| : 3.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.939100 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.188984 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.071147 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190918
Printed all double excitations greater than 0.059584
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= 0.535708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150117 4.084893
2 0.540657 14.712035
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= 0.540657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150083 4.083970
2 0.540517 14.708218
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= 0.540517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150084 4.083996
2 0.540521 14.708329
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.885744889558168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6344 %
Double Excitation Contribution : 26.3656 %
||T1||/||T2|| : 1.6712
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 | 54 | | 0.850422 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.479092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.171621
Printed all double excitations greater than 0.102695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4958 %
Double Excitation Contribution : 78.5042 %
||T1||/||T2|| : 0.5233
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 | 54 | | 0.444570 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.839060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.092727
Printed all double excitations greater than 0.177205
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152560 4.151362
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152544 4.150930
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.273722179679794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6333 %
Double Excitation Contribution : 25.3667 %
||T1||/||T2|| : 1.7153
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 | 54 | | 0.856241 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.468902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.172781
Printed all double excitations greater than 0.100731
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.685949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1395887269 3.7984024787
2 0.4505060139 12.2588922335
3 0.6834632185 18.5979802310
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.286677311506736
@@ 7 2 -198.975760024480309
@@ 7 3 -198.742802819929835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0083 %
Double Excitation Contribution (+/-): 0.1408 % / 5.8509 %
||T1||/||T2|| : 3.9610
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 | 54 | | 0.958833 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.222819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.193916
Printed all double excitations greater than 0.048956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.9717 %
Double Excitation Contribution (+/-): 2.1621 % / 56.8662 %
||T1||/||T2|| : 0.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.146013 |
| 5 3 | 1 1 | 54 | | 0.603909 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.717827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.128018
Printed all double excitations greater than 0.153660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0802 %
Double Excitation Contribution (+/-): 0.6826 % / 2.2372 %
||T1||/||T2|| : 5.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.957545 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.092509 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059552 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.046570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034175
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= 0.683463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139596 3.798592
2 0.450589 12.261143
3 0.683447 18.597537
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.742819090706917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0105 %
Double Excitation Contribution (+/-): 0.1408 % / 5.8487 %
||T1||/||T2|| : 3.9618
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 | 54 | | 0.958844 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.222769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.193918
Printed all double excitations greater than 0.048947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.9683 %
Double Excitation Contribution (+/-): 2.1622 % / 56.8695 %
||T1||/||T2|| : 0.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.146015 |
| 5 3 | 1 1 | 54 | | 0.603881 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.717849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.128013
Printed all double excitations greater than 0.153664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0802 %
Double Excitation Contribution (+/-): 0.6826 % / 2.2372 %
||T1||/||T2|| : 5.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.957545 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.092510 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059552 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.046570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034175
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= 0.450589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140802 3.831420
2 0.458135 12.466498
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= 0.458135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140773 3.830615
2 0.457907 12.460288
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= 0.457907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140773 3.830631
2 0.457914 12.460469
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.968352209645900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2231 %
Double Excitation Contribution (+/-): 0.1408 % / 5.6361 %
||T1||/||T2|| : 4.0386
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 | 54 | | 0.959988 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.218174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.194137
Printed all double excitations greater than 0.048070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5186 %
Double Excitation Contribution (+/-): 2.1676 % / 57.3137 %
||T1||/||T2|| : 0.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.149922 |
| 5 3 | 1 1 | 54 | | 0.598742 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.720236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.127309
Printed all double excitations greater than 0.154248
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142239 3.870518
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142239 3.870520
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.284027054895859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4641 %
Double Excitation Contribution (+/-): 0.1410 % / 5.3949 %
||T1||/||T2|| : 4.1309
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 | 54 | | 0.961276 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.212831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194385
Printed all double excitations greater than 0.047057
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 0.803661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2228021007 6.0627535644
2 0.5669612246 15.4277997150
3 0.8001424571 21.7729838226
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.203463937711518
@@ 8 2 -198.859304813785201
@@ 8 3 -198.626123581302636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0440 %
Double Excitation Contribution : 99.9560 %
||T1||/||T2|| : 0.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.011133 |
| 3 6 | 1 1 | 71 | | -0.011133 |
| 6 3 | 1 1 | 40 | | -0.007140 |
| 7 2 | 1 1 | 25 | | 0.007140 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695991 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.004194
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1384 %
Double Excitation Contribution : 99.8616 %
||T1||/||T2|| : 0.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.021740 |
| 3 6 | 1 1 | 71 | | -0.021740 |
| 6 3 | 1 1 | 40 | | -0.011663 |
| 7 2 | 1 1 | 25 | | -0.011663 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.688769 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.007441
Printed all double excitations greater than 0.199862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7448 %
Double Excitation Contribution : 10.2552 %
||T1||/||T2|| : 2.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.663299 |
| 3 6 | 1 1 | 71 | | 0.663300 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.138804 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.138803 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.074132 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.074132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.189467
Printed all double excitations greater than 0.064048
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= 0.800142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222904 6.065529
2 0.567252 15.435709
3 0.800145 21.773053
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.626121032417757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0440 %
Double Excitation Contribution : 99.9560 %
||T1||/||T2|| : 0.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.011139 |
| 3 6 | 1 1 | 71 | | -0.011139 |
| 6 3 | 1 1 | 40 | | -0.007146 |
| 7 2 | 1 1 | 25 | | 0.007146 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695990 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.004197
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1389 %
Double Excitation Contribution : 99.8611 %
||T1||/||T2|| : 0.0373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.021787 |
| 3 6 | 1 1 | 71 | | -0.021787 |
| 6 3 | 1 1 | 40 | | -0.011675 |
| 7 2 | 1 1 | 25 | | -0.011675 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.688751 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.007454
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7488 %
Double Excitation Contribution : 10.2512 %
||T1||/||T2|| : 2.9589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.663316 |
| 3 6 | 1 1 | 71 | | 0.663317 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.138771 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.138770 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.074115 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.074114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.189472
Printed all double excitations greater than 0.064035
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= 0.567252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229301 6.239586
2 0.584839 15.914289
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= 0.584839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228839 6.227033
2 0.583614 15.880951
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= 0.583614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228872 6.227911
2 0.583700 15.883287
Converged root to diff. -0.000086 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.842565972986847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0461 %
Double Excitation Contribution : 99.9539 %
||T1||/||T2|| : 0.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.011498 |
| 3 6 | 1 1 | 71 | | -0.011498 |
| 6 3 | 1 1 | 40 | | -0.007288 |
| 7 2 | 1 1 | 25 | | 0.007288 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695887 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.004295
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1712 %
Double Excitation Contribution : 99.8288 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.024625 |
| 3 6 | 1 1 | 71 | | -0.024625 |
| 6 3 | 1 1 | 40 | | -0.012681 |
| 7 2 | 1 1 | 25 | | -0.012681 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.687340 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.687340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.008275
Printed all double excitations greater than 0.199829
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237581 6.464903
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237381 6.459461
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237385 6.459586
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.188880613736131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0490 %
Double Excitation Contribution : 99.9510 %
||T1||/||T2|| : 0.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.011975 |
| 3 6 | 1 1 | 71 | | -0.011975 |
| 6 3 | 1 1 | 40 | | -0.007488 |
| 7 2 | 1 1 | 25 | | 0.007488 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.695764 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.695764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004428
Printed all double excitations greater than 0.199951
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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= 0.785854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254670309 6.1352700040
2 0.4783416933 13.0163395987
3 0.7842367806 21.3401683496
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.200799007511080
@@ 8 2 -198.947924345141786
@@ 8 3 -198.642029257754132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1787 %
Double Excitation Contribution (+/-): 0.0831 % / 99.7382 %
||T1||/||T2|| : 0.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.022599 |
| 3 6 | 1 1 | 71 | | -0.022599 |
| 6 3 | 1 1 | 40 | | 0.014179 |
| 7 2 | 1 1 | 25 | | 0.014179 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695249 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.008454
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3126 %
Double Excitation Contribution (+/-): 0.0990 % / 99.5884 %
||T1||/||T2|| : 0.0560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.030486 |
| 3 6 | 1 1 | 71 | | -0.030486 |
| 6 3 | 1 1 | 40 | | 0.018616 |
| 7 2 | 1 1 | 25 | | -0.018616 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.688540 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.688540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.011183
Printed all double excitations greater than 0.199687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6194 %
Double Excitation Contribution (+/-): 0.6223 % / 2.7583 %
||T1||/||T2|| : 5.3461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.681781 |
| 3 6 | 1 1 | 71 | | 0.681776 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.069196 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.069197 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042961 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.050305 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042961 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.050297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196590
Printed all double excitations greater than 0.036773
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= 0.784237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225513 6.136523
2 0.478481 13.020117
3 0.784227 21.339912
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.642038683344367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1787 %
Double Excitation Contribution (+/-): 0.0831 % / 99.7382 %
||T1||/||T2|| : 0.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.022605 |
| 3 6 | 1 1 | 71 | | -0.022605 |
| 6 3 | 1 1 | 40 | | 0.014177 |
| 7 2 | 1 1 | 25 | | 0.014177 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695249 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.008455
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3128 %
Double Excitation Contribution (+/-): 0.0990 % / 99.5881 %
||T1||/||T2|| : 0.0560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.030503 |
| 3 6 | 1 1 | 71 | | -0.030503 |
| 6 3 | 1 1 | 40 | | 0.018616 |
| 7 2 | 1 1 | 25 | | -0.018616 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.688531 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.688531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.011186
Printed all double excitations greater than 0.199687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6194 %
Double Excitation Contribution (+/-): 0.6223 % / 2.7583 %
||T1||/||T2|| : 5.3461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.681781 |
| 3 6 | 1 1 | 71 | | 0.681776 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.069196 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.069197 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042961 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.050305 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042961 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.050297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196590
Printed all double excitations greater than 0.036773
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= 0.478481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233690 6.359036
2 0.501821 13.655236
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= 0.501821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233101 6.343011
2 0.500216 13.611582
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= 0.500216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233142 6.344112
2 0.500327 13.614603
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= 0.500327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233139 6.344036
2 0.500320 13.614394
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.925946249337585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1893 %
Double Excitation Contribution (+/-): 0.0820 % / 99.7286 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.023509 |
| 3 6 | 1 1 | 71 | | -0.023509 |
| 6 3 | 1 1 | 40 | | 0.014533 |
| 7 2 | 1 1 | 25 | | 0.014533 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.695100 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.695100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.008703
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3928 %
Double Excitation Contribution (+/-): 0.0988 % / 99.5083 %
||T1||/||T2|| : 0.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.035130 |
| 3 6 | 1 1 | 71 | | -0.035130 |
| 6 3 | 1 1 | 40 | | 0.020557 |
| 7 2 | 1 1 | 25 | | -0.020557 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.686592 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.686592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.012535
Printed all double excitations greater than 0.199607
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239568 6.518975
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239421 6.514985
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239425 6.515076
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.186841394606887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1978 %
Double Excitation Contribution (+/-): 0.0813 % / 99.7208 %
||T1||/||T2|| : 0.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.024197 |
| 3 6 | 1 1 | 71 | | -0.024197 |
| 6 3 | 1 1 | 40 | | 0.014824 |
| 7 2 | 1 1 | 25 | | 0.014824 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.694995 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.694995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.008896
Printed all double excitations greater than 0.199802
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7321554971
Total MP2 energy: -199.3987357732
Total CC2 energy: -199.4115200591
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8465982 | 23.03711 | 185806.831 | 91.72 |
| ^1Ag | 2 | 0.8540706 | 23.24044 | 187446.834 | 91.09 |
| ^1Ag | 3 | 0.8720169 | 23.72879 | 191385.578 | 93.93 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8042469 | 21.88467 | 176511.785 | 97.95 |
| ^3Ag | 2 | 0.8329221 | 22.66496 | 182805.269 | 97.03 |
| ^3Ag | 3 | 0.8353867 | 22.73203 | 183346.187 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1109712 | 3.01968 | 24355.367 | 93.91 |
| ^1B3u | 2 | 0.7402951 | 20.14446 | 162476.002 | 89.07 |
| ^1B3u | 3 | 0.7543542 | 20.52702 | 165561.605 | 94.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0718658 | 1.95557 | 15772.720 | 98.41 |
| ^3B3u | 2 | 0.7268134 | 19.77760 | 159517.106 | 98.01 |
| ^3B3u | 3 | 0.7378388 | 20.07762 | 161936.897 | 95.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1109712 | 3.01968 | 24355.367 | 93.91 |
| ^1B2u | 2 | 0.7402951 | 20.14446 | 162476.002 | 89.07 |
| ^1B2u | 3 | 0.7543542 | 20.52702 | 165561.605 | 94.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0718658 | 1.95557 | 15772.720 | 98.41 |
| ^3B2u | 2 | 0.7268134 | 19.77760 | 159517.106 | 98.01 |
| ^3B2u | 3 | 0.7378388 | 20.07762 | 161936.897 | 95.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8465989 | 23.03713 | 185806.974 | 91.16 |
| ^1B1g | 2 | 0.8479068 | 23.07272 | 186094.024 | 91.48 |
| ^1B1g | 3 | 0.8979333 | 24.43401 | 197073.576 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8329241 | 22.66502 | 182805.709 | 97.03 |
| ^3B1g | 2 | 0.8477463 | 23.06835 | 186058.815 | 96.26 |
| ^3B1g | 3 | 0.8877441 | 24.15675 | 194837.301 | 96.49 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4821120 | 13.11894 | 105811.362 | 96.50 |
| ^1B1u | 2 | 0.7750145 | 21.08922 | 170096.016 | 92.81 |
| ^1B1u | 3 | 0.8257671 | 22.47027 | 181234.930 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1514825 | 4.12205 | 33246.572 | 99.51 |
| ^3B1u | 2 | 0.7426111 | 20.20748 | 162984.304 | 97.61 |
| ^3B1u | 3 | 0.7628766 | 20.75893 | 167432.061 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1897158 | 5.16243 | 41637.794 | 92.41 |
| ^1B2g | 2 | 0.6725169 | 18.30011 | 147600.390 | 92.50 |
| ^1B2g | 3 | 0.8169843 | 22.23127 | 179307.325 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1607633 | 4.37459 | 35283.464 | 98.19 |
| ^3B2g | 2 | 0.6605565 | 17.97466 | 144975.392 | 97.12 |
| ^3B2g | 3 | 0.8084185 | 21.99819 | 177427.350 | 96.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1897158 | 5.16243 | 41637.794 | 92.41 |
| ^1B3g | 2 | 0.6725169 | 18.30011 | 147600.390 | 92.50 |
| ^1B3g | 3 | 0.8169843 | 22.23127 | 179307.325 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1607633 | 4.37459 | 35283.464 | 98.19 |
| ^3B3g | 2 | 0.6605565 | 17.97466 | 144975.392 | 97.12 |
| ^3B3g | 3 | 0.8084185 | 21.99819 | 177427.350 | 96.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7750146 | 21.08922 | 170096.034 | 92.81 |
| ^1Au | 2 | 0.7764177 | 21.12740 | 170403.991 | 92.98 |
| ^1Au | 3 | 0.9683006 | 26.34880 | 212517.420 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7628764 | 20.75892 | 167432.015 | 97.24 |
| ^3Au | 2 | 0.7765316 | 21.13050 | 170428.992 | 96.98 |
| ^3Au | 3 | 0.9592033 | 26.10125 | 210520.778 | 96.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5649218372
2 ^1Ag -198.5574494351
3 ^1Ag -198.5395031959
1 ^3Ag -198.6072731831
2 ^3Ag -198.5785979598
3 ^3Ag -198.5761333565
1 ^1B3u -199.3005488386
2 ^1B3u -198.6712249178
3 ^1B3u -198.6571658746
1 ^3B3u -199.3396542562
2 ^3B3u -198.6847066376
3 ^3B3u -198.6736812594
1 ^1B2u -199.3005488386
2 ^1B2u -198.6712249178
3 ^1B2u -198.6571658746
1 ^3B2u -199.3396542562
2 ^3B2u -198.6847066376
3 ^3B2u -198.6736812594
1 ^1B1g -198.5649211866
2 ^1B1g -198.5636132888
3 ^1B1g -198.5135867698
1 ^3B1g -198.5785959553
2 ^3B1g -198.5637737147
3 ^3B1g -198.5237759860
1 ^1B1u -198.9294080174
2 ^1B1u -198.6365055763
3 ^1B1u -198.5857529526
1 ^3B1u -199.2600375308
2 ^3B1u -198.6689089203
3 ^3B1u -198.6486434503
1 ^1B2g -199.2218043071
2 ^1B2g -198.7390031928
3 ^1B2g -198.5945357674
1 ^3B2g -199.2507567664
2 ^3B2g -198.7509635644
3 ^3B2g -198.6031015637
1 ^1B3g -199.2218043071
2 ^1B3g -198.7390031928
3 ^1B3g -198.5945357674
1 ^3B3g -199.2507567664
2 ^3B3g -198.7509635644
3 ^3B3g -198.6031015637
1 ^1Au -198.6365054959
2 ^1Au -198.6351023403
3 ^1Au -198.4432194355
1 ^3Au -198.6486436601
2 ^3Au -198.6349884283
3 ^3Au -198.4523168085
Total SCF energy: -198.7321554971
Total RSTAR energy: -199.4115200591
Total CCSD energy: -199.3978989912
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3670512 | 9.98797 | 80558.417 | 0.15 |
| ^1Ag | 2 | 0.3709323 | 10.09358 | 81410.219 | 0.23 |
| ^1Ag | 3 | 0.7380390 | 20.08306 | 161980.837 | 27.89 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8084733 | 21.99968 | 177439.375 | 98.20 |
| ^3Ag | 2 | 0.8259689 | 22.47576 | 181279.226 | 98.07 |
| ^3Ag | 3 | 0.8490067 | 23.10265 | 186335.430 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1037924 | 2.82434 | 22779.807 | 90.25 |
| ^1B3u | 2 | 0.7438502 | 20.24119 | 163256.239 | 13.55 |
| ^1B3u | 3 | 0.7673138 | 20.87967 | 168405.922 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0674817 | 1.83627 | 14810.519 | 97.94 |
| ^3B3u | 2 | 0.6811673 | 18.53550 | 149498.936 | 20.95 |
| ^3B3u | 3 | 0.7362066 | 20.03320 | 161578.669 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1037924 | 2.82434 | 22779.807 | 90.25 |
| ^1B2u | 2 | 0.7438502 | 20.24119 | 163256.239 | 13.55 |
| ^1B2u | 3 | 0.7673138 | 20.87967 | 168405.922 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0674817 | 1.83627 | 14810.519 | 97.94 |
| ^3B2u | 2 | 0.6811673 | 18.53550 | 149498.936 | 20.95 |
| ^3B2u | 3 | 0.7362066 | 20.03320 | 161578.669 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3670520 | 9.98799 | 80558.597 | 0.08 |
| ^1B1g | 2 | 0.8543076 | 23.24689 | 187498.845 | 28.41 |
| ^1B1g | 3 | 0.8728694 | 23.75198 | 191572.689 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3607615 | 9.81682 | 79177.986 | 0.29 |
| ^3B1g | 2 | 0.7777897 | 21.16473 | 170705.109 | 7.20 |
| ^3B1g | 3 | 0.8490083 | 23.10269 | 186335.784 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4796571 | 13.05213 | 105272.567 | 94.24 |
| ^1B1u | 2 | 0.8007152 | 21.78857 | 175736.665 | 92.57 |
| ^1B1u | 3 | 0.8414156 | 22.89608 | 184669.371 | 6.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1322724 | 3.59931 | 29030.427 | 99.48 |
| ^3B1u | 2 | 0.3837540 | 10.44248 | 84224.269 | 0.40 |
| ^3B1u | 3 | 0.3851820 | 10.48134 | 84537.677 | 0.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1700342 | 4.62687 | 37318.202 | 84.72 |
| ^1B2g | 2 | 0.6773987 | 18.43296 | 148671.830 | 15.58 |
| ^1B2g | 3 | 0.7031946 | 19.13490 | 154333.370 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1511776 | 4.11375 | 33179.640 | 96.98 |
| ^3B2g | 2 | 0.6024778 | 16.39426 | 132228.594 | 30.55 |
| ^3B2g | 3 | 0.6859490 | 18.66562 | 150548.393 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1700342 | 4.62687 | 37318.202 | 84.72 |
| ^1B3g | 2 | 0.6773987 | 18.43296 | 148671.830 | 15.58 |
| ^1B3g | 3 | 0.7031946 | 19.13490 | 154333.370 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1511776 | 4.11375 | 33179.640 | 96.98 |
| ^3B3g | 2 | 0.6024778 | 16.39426 | 132228.594 | 30.55 |
| ^3B3g | 3 | 0.6859490 | 18.66562 | 150548.393 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3817956 | 10.38919 | 83794.458 | 0.10 |
| ^1Au | 2 | 0.8007163 | 21.78860 | 175736.916 | 92.57 |
| ^1Au | 3 | 0.8036606 | 21.86872 | 176383.110 | 94.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3837543 | 10.44248 | 84224.326 | 0.40 |
| ^3Au | 2 | 0.7545372 | 20.53200 | 165601.773 | 16.51 |
| ^3Au | 3 | 0.7858544 | 21.38419 | 172475.114 | 98.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0308478325
2 ^1Ag -199.0269667359
3 ^1Ag -198.6598599848
1 ^3Ag -198.5894257065
2 ^3Ag -198.5719300535
3 ^3Ag -198.5488922939
1 ^1B3u -199.2941065527
2 ^1B3u -198.6540488291
3 ^1B3u -198.6305851450
1 ^3B3u -199.3304173029
2 ^3B3u -198.7167317130
3 ^3B3u -198.6616923989
1 ^1B2u -199.2941065527
2 ^1B2u -198.6540488291
3 ^1B2u -198.6305851450
1 ^3B2u -199.3304173029
2 ^3B2u -198.7167317130
3 ^3B2u -198.6616923989
1 ^1B1g -199.0308470117
2 ^1B1g -198.5435913868
3 ^1B1g -198.5250295885
1 ^3B1g -199.0371375410
2 ^3B1g -198.6201092792
3 ^3B1g -198.5488906803
1 ^1B1u -198.9182418765
2 ^1B1u -198.5971838203
3 ^1B1u -198.5564834185
1 ^3B1u -199.2656266331
2 ^3B1u -199.0141449836
3 ^3B1u -199.0127169882
1 ^1B2g -199.2278647517
2 ^1B2g -198.7205002835
3 ^1B2g -198.6947044103
1 ^3B2g -199.2467214284
2 ^3B2g -198.7954211833
3 ^3B2g -198.7119500349
1 ^1B3g -199.2278647517
2 ^1B3g -198.7205002835
3 ^1B3g -198.6947044103
1 ^3B3g -199.2467214284
2 ^3B3g -198.7954211833
3 ^3B3g -198.7119500349
1 ^1Au -199.0161033464
2 ^1Au -198.5971826782
3 ^1Au -198.5942384016
1 ^3Au -199.0141447217
2 ^3Au -198.6433617887
3 ^3Au -198.6120445422
Total SCF energy: -198.7321554971
Total RSTAR energy: -199.3978989912
Total CC3 energy: -199.4262660384
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2185651 | 5.94746 | 47969.488 | 0.08 |
| ^1Ag | 2 | 0.2250691 | 6.12444 | 49396.948 | 0.13 |
| ^1Ag | 3 | 0.5991858 | 16.30468 | 131506.084 | 11.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8042916 | 21.88589 | 176521.606 | 94.80 |
| ^3Ag | 2 | 0.8173769 | 22.24196 | 179393.491 | 81.09 |
| ^3Ag | 3 | 0.8278333 | 22.52649 | 181688.412 | 80.01 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0984346 | 2.67854 | 21603.892 | 85.58 |
| ^1B3u | 2 | 0.5967815 | 16.23925 | 130978.394 | 11.08 |
| ^1B3u | 3 | 0.7641496 | 20.79357 | 167711.440 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0670776 | 1.82527 | 14721.828 | 97.02 |
| ^3B3u | 2 | 0.5304396 | 14.43399 | 116418.027 | 21.79 |
| ^3B3u | 3 | 0.7315043 | 19.90525 | 160546.643 | 96.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0984346 | 2.67854 | 21603.892 | 85.58 |
| ^1B2u | 2 | 0.5967815 | 16.23925 | 130978.394 | 11.08 |
| ^1B2u | 3 | 0.7641496 | 20.79357 | 167711.440 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0670776 | 1.82527 | 14721.828 | 97.02 |
| ^3B2u | 2 | 0.5304396 | 14.43399 | 116418.027 | 21.79 |
| ^3B2u | 3 | 0.7315043 | 19.90525 | 160546.643 | 96.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2185658 | 5.94748 | 47969.650 | 0.04 |
| ^1B1g | 2 | 0.6065349 | 16.50465 | 133119.027 | 0.16 |
| ^1B1g | 3 | 0.8671209 | 23.59556 | 190311.040 | 86.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2090348 | 5.68813 | 45877.833 | 0.16 |
| ^3B1g | 2 | 0.5304084 | 14.43315 | 116411.196 | 0.43 |
| ^3B1g | 3 | 0.8206499 | 22.33102 | 180111.843 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4623803 | 12.58201 | 101480.752 | 90.90 |
| ^1B1u | 2 | 0.5836960 | 15.88318 | 128106.471 | 0.17 |
| ^1B1u | 3 | 0.6505326 | 17.70189 | 142775.391 | 6.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1437988 | 3.91296 | 31560.178 | 99.41 |
| ^3B1u | 2 | 0.2394253 | 6.51509 | 52547.769 | 0.20 |
| ^3B1u | 3 | 0.2411233 | 6.56130 | 52920.447 | 0.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1525439 | 4.15093 | 33479.507 | 74.63 |
| ^1B2g | 2 | 0.5405211 | 14.70833 | 118630.679 | 21.50 |
| ^1B2g | 3 | 0.7001811 | 19.05290 | 153671.995 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1422390 | 3.87052 | 31217.848 | 94.46 |
| ^3B2g | 2 | 0.4579138 | 12.46047 | 100500.468 | 40.52 |
| ^3B2g | 3 | 0.6834469 | 18.59754 | 149999.266 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1525439 | 4.15093 | 33479.507 | 74.63 |
| ^1B3g | 2 | 0.5405211 | 14.70833 | 118630.679 | 21.50 |
| ^1B3g | 3 | 0.7001811 | 19.05290 | 153671.995 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1422390 | 3.87052 | 31217.848 | 94.46 |
| ^3B3g | 2 | 0.4579138 | 12.46047 | 100500.468 | 40.52 |
| ^3B3g | 3 | 0.6834469 | 18.59754 | 149999.266 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2373854 | 6.45959 | 52100.078 | 0.05 |
| ^1Au | 2 | 0.5837001 | 15.88329 | 128107.356 | 0.17 |
| ^1Au | 3 | 0.8001450 | 21.77305 | 175611.529 | 89.75 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2394246 | 6.51508 | 52547.635 | 0.20 |
| ^3Au | 2 | 0.5003198 | 13.61439 | 109807.500 | 0.39 |
| ^3Au | 3 | 0.7842274 | 21.33991 | 172118.008 | 96.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.2077009674
2 ^1Ag -199.2011969818
3 ^1Ag -198.8270802249
1 ^3Ag -198.6219744168
2 ^3Ag -198.6088891442
3 ^3Ag -198.5984327164
1 ^1B3u -199.3278314612
2 ^1B3u -198.8294845596
3 ^1B3u -198.6621164867
1 ^3B3u -199.3591884547
2 ^3B3u -198.8958264752
3 ^3B3u -198.6947617022
1 ^1B2u -199.3278314612
2 ^1B2u -198.8294845596
3 ^1B2u -198.6621164867
1 ^3B2u -199.3591884547
2 ^3B2u -198.8958264752
3 ^3B2u -198.6947617022
1 ^1B1g -199.2077002290
2 ^1B1g -198.8197311184
3 ^1B1g -198.5591451282
1 ^3B1g -199.2172312479
2 ^3B1g -198.8958575993
3 ^3B1g -198.6056160931
1 ^1B1u -198.9638857040
2 ^1B1u -198.8425700024
3 ^1B1u -198.7757334845
1 ^3B1u -199.2824672850
2 ^3B1u -199.1868407831
3 ^3B1u -199.1851427374
1 ^1B2g -199.2737221797
2 ^1B2g -198.8857448896
3 ^1B2g -198.7260849038
1 ^3B2g -199.2840270549
2 ^3B2g -198.9683522096
3 ^3B2g -198.7428190907
1 ^1B3g -199.2737221797
2 ^1B3g -198.8857448896
3 ^1B3g -198.7260849038
1 ^3B3g -199.2840270549
2 ^3B3g -198.9683522096
3 ^3B3g -198.7428190907
1 ^1Au -199.1888806137
2 ^1Au -198.8425659730
3 ^1Au -198.6261210324
1 ^3Au -199.1868413946
2 ^3Au -198.9259462493
3 ^3Au -198.6420386833
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 191621.786 48605.078
Date and time (Linux) : Thu Jan 23 09:33:10 2020
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 53 hours 13 minutes 45 seconds
Total wall time used in DALTON: 13 hours 30 minutes 7 seconds
Date and time (Linux) : Thu Jan 23 09:33:10 2020
Host name : nazare065.cluster
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