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BSE-PES/Data/diatomics/F2/QZ/f2_f2-32.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 20:03:34 2020
Host name : nazare076.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 3.200
*******************************************************************
*********** 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 1.60000000 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 1.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
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: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 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 27.238885 0.000000 1.000000 0.000000
IC 27.238885 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 18553.59 MHz ( 0.618881 cm-1)
@ Nuclear repulsion energy : 25.312500000000 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 2.50 seconds
Total CPU time used in HERMIT: 2.69 seconds
Total wall time used in HERMIT: 0.72 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.384124 -1.680070 -0.797396
Huckel EHT eigenvalues for symmetry : 2
-0.771939
Huckel EHT eigenvalues for symmetry : 3
-0.771939
Huckel EHT eigenvalues for symmetry : 5
-26.382901 -1.506602 -0.619306
Huckel EHT eigenvalues for symmetry : 6
-0.688061
Huckel EHT eigenvalues for symmetry : 7
-0.688061
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:03:35 2020
Host name : nazare076.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 0.22 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -198.636036357 1.70D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002328
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.700858946 2.91D-01 -6.48D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002090
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.703992016 5.52D-02 -3.13D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002530
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.704265704 1.87D-02 -2.74D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002212
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.704284702 4.08D-03 -1.90D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002324
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.704285494 8.74D-04 -7.92D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002283
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.704285539 9.54D-05 -4.51D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002290
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.704285539 8.05D-06 -4.12D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002290
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.704285539 8.98D-07 -5.26D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.704285539296 8.98D-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 -26.44598211 -1.67301235 -0.65970494 0.44980655 0.67633144
1.49157973 1.65038934 1.99324909 2.15209895 4.01035428
4.30563562 5.06627582 5.19011363 5.20050849 5.97026036
10.93909368 11.83004739 11.83233113 11.91763211 14.12722304
14.87884187 14.90476911 15.03114157
2 B3u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127
4.47506356 5.12539867 5.24269883 11.76016542 11.87722873
14.29395971 14.85796429 14.93897781 15.14546190 31.13528909
33.78368889
3 B2u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127
4.47506356 5.12539867 5.24269883 11.76016542 11.87722873
14.29395971 14.85796429 14.93897781 15.14546190 31.13528909
33.78368889
4 B1g 1.49157973 4.30563562 5.20050849 11.83004739 11.91763211
14.87884187 15.03114157 31.20942141
5 B1u -26.44584231 -1.55241939 -0.06857796 0.51672128 0.86762543
1.65880859 2.01810652 2.29193910 3.02647848 4.63116105
5.09949556 5.21447213 5.31453404 5.49916093 6.90432994
11.26267646 11.88098547 11.91793488 12.20108361 14.49532471
14.83755711 14.90449268
6 B2g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869
4.86775708 5.22889335 5.78176544 11.88347077 11.98073123
14.31653559 14.87210965 15.16545020 15.64367761 31.51413637
34.07455865
7 B3g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869
4.86775708 5.22889335 5.78176544 11.88347077 11.98073123
14.31653559 14.87210965 15.16545020 15.64367761 31.51413637
34.07455865
8 Au 1.65880859 4.63116105 5.31453404 11.88098547 11.91793488
14.90449268 15.22055885 31.32610392
E(LUMO) : -0.06857796 au (symmetry 5)
- E(HOMO) : -0.65970494 au (symmetry 1)
------------------------------------------
gap : 0.59112698 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.600 0.312
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.704285539296
@ Nuclear repulsion: 25.312500000000
@ Electronic energy: -224.016785539296
@ Final gradient norm: 0.000000897874
Date and time (Linux) : Wed Jan 22 20:03:35 2020
Host name : nazare076.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 -0.0046 0.0012 0.0872 -0.0201 0.0000 0.0693
2 F :s 0.0038 0.6716 0.1080 0.0488 -0.0237 0.0000 0.5350
3 F :s -0.0002 0.0050 -0.0002 -0.8725 0.2441 0.0000 -0.5973
4 F :s -0.0013 0.0005 0.0027 0.0576 -0.0500 -0.0000 0.7385
5 F :s -0.0017 -0.0168 0.0436 3.1367 -0.5267 -0.0000 0.7914
6 F :pz -0.0033 -0.0373 0.6251 -0.0555 -0.2884 0.0000 -0.3222
7 F :pz 0.0017 0.0027 -0.0128 0.1034 0.6194 -0.0000 0.0224
8 F :pz 0.0021 -0.0096 0.0365 -0.4784 -2.9200 0.0000 -0.1269
9 F :pz 0.0007 0.0047 0.0160 0.2959 1.2838 -0.0000 0.2854
10 F :dxx -0.0006 0.0016 0.0007 -0.0321 0.0076 -0.0033 -0.0181
11 F :dyy -0.0006 0.0016 0.0007 -0.0321 0.0076 0.0033 -0.0181
12 F :dzz -0.0001 0.0010 -0.0009 -0.0318 0.0079 -0.0000 -0.0272
13 F :dxx 0.0014 -0.0018 0.0006 -0.0587 0.0120 -0.0290 -0.0265
14 F :dyy 0.0014 -0.0018 0.0006 -0.0587 0.0120 0.0290 -0.0265
15 F :dzz -0.0008 0.0012 -0.0028 -0.0638 0.0309 0.0000 -0.0724
16 F :dxx 0.0001 0.0017 0.0006 -0.5705 0.1386 -0.3641 -0.1669
17 F :dyy 0.0001 0.0017 0.0006 -0.5705 0.1386 0.3641 -0.1669
18 F :dzz 0.0001 0.0056 -0.0172 -0.5814 0.1907 -0.0000 -0.6474
19 F :fxxz -0.0001 -0.0002 0.0002 0.0022 0.0152 -0.0011 -0.0023
20 F :fyyz -0.0001 -0.0002 0.0002 0.0022 0.0152 0.0011 -0.0023
21 F :fzzz -0.0001 -0.0001 0.0008 0.0030 0.0119 -0.0000 0.0022
22 F :fxxz -0.0001 0.0012 -0.0037 0.0535 0.2903 0.0081 0.0264
23 F :fyyz -0.0001 0.0012 -0.0037 0.0535 0.2903 -0.0081 0.0264
24 F :fzzz -0.0001 -0.0003 -0.0001 0.0491 0.3050 -0.0000 0.0028
25 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 0.0079 -0.0095
26 F :g500 -0.0003 0.0007 0.0001 -0.0215 0.0067 0.0000 -0.0191
27 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 0.0071 -0.0131
28 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 -0.0079 -0.0095
29 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 -0.0071 -0.0131
30 F :g500 0.0000 0.0002 -0.0002 -0.0100 0.0009 -0.0000 -0.0028
Orbital 8 9 10 11 12 13
1 F :s -0.2241 0.0044 0.1307 0.0000 0.3796 0.0854
2 F :s -1.2899 -0.0037 0.3581 0.0000 0.8112 0.1907
3 F :s 2.2427 0.0644 -1.5447 -0.0000 -5.2130 -1.4114
4 F :s -2.3611 -0.0110 2.3701 0.0000 8.4310 2.2722
5 F :s -3.5286 -0.0287 0.9377 0.0000 2.7256 0.7248
6 F :pz -0.0879 0.7296 0.0574 0.0000 -0.2269 0.4410
7 F :pz -0.0147 1.7144 -0.5089 -0.0000 0.4382 -1.2197
8 F :pz 0.0152 -7.3701 3.2393 -0.0000 -2.4070 6.2856
9 F :pz 0.1353 0.9070 -0.3793 -0.0000 0.2580 -0.7031
10 F :dxx 0.0753 0.0007 -0.0585 -0.0045 -0.1581 -0.0167
11 F :dyy 0.0753 0.0007 -0.0585 0.0045 -0.1581 -0.0167
12 F :dzz 0.0707 -0.0038 -0.0405 -0.0000 -0.1658 -0.0797
13 F :dxx 0.1679 0.0049 -0.0996 -0.0045 -0.3819 -0.0895
14 F :dyy 0.1679 0.0049 -0.0996 0.0045 -0.3819 -0.0895
15 F :dzz 0.1502 0.0132 -0.1337 -0.0000 -0.4077 -0.1586
16 F :dxx 1.3404 0.1215 -0.4190 -0.0042 -1.3778 -0.4755
17 F :dyy 1.3404 0.1215 -0.4190 0.0042 -1.3778 -0.4755
18 F :dzz 1.0381 -0.1373 -0.4924 -0.0000 -1.3252 -0.1875
19 F :fxxz -0.0001 0.0330 -0.0573 0.0351 0.0282 -0.0529
20 F :fyyz -0.0001 0.0330 -0.0573 -0.0351 0.0282 -0.0529
21 F :fzzz -0.0012 0.0301 -0.0184 0.0000 0.0245 -0.0604
22 F :fxxz -0.0098 0.7786 -0.2032 -0.3629 0.3301 -0.9888
23 F :fyyz -0.0098 0.7786 -0.2032 0.3629 0.3301 -0.9888
24 F :fzzz -0.0002 0.8074 -0.6125 0.0000 0.3779 -0.8712
25 F :g500 0.0248 -0.0004 -0.0249 -0.0033 -0.0562 -0.0014
26 F :g500 0.0495 -0.0009 -0.0498 -0.0000 -0.1124 -0.0027
27 F :g500 0.0545 0.0037 -0.0379 -0.0009 -0.1182 -0.0465
28 F :g500 0.0248 -0.0004 -0.0249 0.0033 -0.0562 -0.0014
29 F :g500 0.0545 0.0037 -0.0379 0.0009 -0.1182 -0.0465
30 F :g500 0.0276 0.0001 -0.0033 -0.0000 -0.0597 -0.0378
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687
2 F :px -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462
3 F :px -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878
4 F :px -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692
5 F :dxz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451
6 F :dxz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069
7 F :dxz -0.0063 0.0150 -0.6569 0.1145 -0.0762 0.0000 0.1536
8 F :fxxx 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719
9 F :fxyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719
10 F :fxzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687
11 F :fxxx -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107
12 F :fxyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107
13 F :fxzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231
14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294
15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294
16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280
Orbital 8 9 10 11
1 F :px -0.1920 0.0798 0.0000 5.3349
2 F :px 0.3583 -0.0170 -0.0000 -2.5371
3 F :px -1.9315 -0.2723 -0.0000 -5.8876
4 F :px 0.2239 0.0117 -0.0000 -1.0782
5 F :dxz -0.1415 0.0211 0.0000 0.0073
6 F :dxz -0.0497 -0.1407 -0.0000 -0.1987
7 F :dxz 0.4267 0.0202 -0.0000 -0.0091
8 F :fxxx 0.0217 0.0097 0.0002 0.0539
9 F :fxyy 0.0217 0.0097 -0.0007 0.0539
10 F :fxzz 0.0169 -0.0101 0.0000 0.0175
11 F :fxxx 0.2844 0.0330 -0.0006 0.5698
12 F :fxyy 0.2844 0.0330 0.0018 0.5698
13 F :fxzz 0.3329 0.0199 0.0000 0.5893
14 F :g500 -0.0896 0.1784 -0.1443 0.0232
15 F :g500 -0.0896 0.1784 0.4330 0.0232
16 F :g500 -0.0921 -0.2024 0.0000 0.0266
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687
2 F :py -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462
3 F :py -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878
4 F :py -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692
5 F :dyz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451
6 F :dyz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069
7 F :dyz -0.0063 0.0150 -0.6569 0.1145 -0.0762 -0.0000 0.1536
8 F :fxxy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719
9 F :fyyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719
10 F :fyzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687
11 F :fxxy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107
12 F :fyyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107
13 F :fyzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231
14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294
15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294
16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280
Orbital 8 9 10 11
1 F :py -0.1920 0.0798 0.0000 5.3349
2 F :py 0.3583 -0.0170 -0.0000 -2.5371
3 F :py -1.9315 -0.2723 -0.0000 -5.8876
4 F :py 0.2239 0.0117 -0.0000 -1.0782
5 F :dyz -0.1415 0.0211 0.0000 0.0073
6 F :dyz -0.0497 -0.1407 -0.0000 -0.1987
7 F :dyz 0.4267 0.0202 -0.0000 -0.0091
8 F :fxxy 0.0217 0.0097 -0.0007 0.0539
9 F :fyyy 0.0217 0.0097 0.0002 0.0539
10 F :fyzz 0.0169 -0.0101 0.0000 0.0175
11 F :fxxy 0.2844 0.0330 0.0018 0.5698
12 F :fyyy 0.2844 0.0330 -0.0006 0.5698
13 F :fyzz 0.3329 0.0199 0.0000 0.5893
14 F :g500 -0.0896 0.1784 0.4330 0.0232
15 F :g500 -0.0896 0.1784 -0.1443 0.0232
16 F :g500 -0.0921 -0.2024 0.0000 0.0266
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0090 -0.1486 0.0013 -0.0000 -0.1799 0.0325
2 F :dxy 0.0580 -0.0091 -0.0400 0.0174 0.0000 3.9817 -0.5518
3 F :dxy 0.7282 -0.0084 0.4811 -0.0100 0.0000 0.1073 -0.0300
4 F :fxyz 0.0022 0.0701 -0.0031 0.0081 0.0000 0.1029 0.8057
5 F :fxyz -0.0163 -0.7258 0.0665 0.0082 -0.0000 -0.0371 -0.3368
6 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 -0.2041 -0.5032 0.0717
7 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 0.2041 -0.5032 0.0717
8 F :g500 -0.0142 -0.0019 -0.0973 0.4609 -0.0000 -0.5087 0.0643
Orbital 8
1 F :dxy -3.7863
2 F :dxy 15.3330
3 F :dxy -0.4371
6 F :g500 -1.6359
7 F :g500 -1.6359
8 F :g500 -1.6343
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0043 0.0017 0.0509 0.0808 0.0000 0.1437
2 F :s 0.0038 0.7054 -0.1335 0.0239 0.1232 0.0000 0.8606
3 F :s -0.0001 0.0105 -0.0189 -0.5078 -0.9451 0.0000 -1.4215
4 F :s -0.0014 -0.0031 0.0148 0.1343 -0.7442 -0.0000 1.7931
5 F :s -0.0016 -0.0054 -0.0839 1.4161 6.1866 0.0000 1.5238
6 F :pz -0.0032 0.0548 0.7026 -0.3209 0.1523 0.0000 0.4947
7 F :pz 0.0017 -0.0006 0.0285 0.4015 -0.4476 -0.0000 1.0637
8 F :pz 0.0018 -0.0052 -0.1382 -1.8856 1.9282 0.0000 -4.6345
9 F :pz 0.0007 -0.0056 0.2258 1.2141 -2.2709 -0.0000 0.8248
10 F :dxx -0.0006 0.0021 -0.0013 -0.0192 -0.0285 -0.0033 -0.0473
11 F :dyy -0.0006 0.0021 -0.0013 -0.0192 -0.0285 0.0033 -0.0473
12 F :dzz -0.0001 0.0007 -0.0003 -0.0177 -0.0340 0.0000 -0.0451
13 F :dxx 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 -0.0343 -0.0884
14 F :dyy 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 0.0343 -0.0884
15 F :dzz -0.0008 0.0007 -0.0014 -0.0403 -0.0630 0.0000 -0.1341
16 F :dxx 0.0001 0.0043 -0.0084 -0.3003 -0.7995 -0.3803 -0.6372
17 F :dyy 0.0001 0.0043 -0.0084 -0.3003 -0.7995 0.3803 -0.6372
18 F :dzz 0.0002 0.0008 -0.0011 -0.3417 -0.7728 0.0000 -0.9667
19 F :fxxz -0.0001 -0.0000 0.0010 0.0095 -0.0066 0.0011 0.0214
20 F :fyyz -0.0001 -0.0000 0.0010 0.0095 -0.0066 -0.0011 0.0214
21 F :fzzz -0.0001 0.0001 0.0016 0.0091 -0.0072 -0.0000 0.0225
22 F :fxxz -0.0001 0.0002 0.0162 0.1949 -0.1974 -0.0069 0.5045
23 F :fyyz -0.0001 0.0002 0.0162 0.1949 -0.1974 0.0069 0.5045
24 F :fzzz -0.0001 0.0006 0.0165 0.1935 -0.1909 -0.0000 0.4961
25 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 0.0078 -0.0193
26 F :g500 -0.0003 0.0009 -0.0007 -0.0136 -0.0189 0.0000 -0.0387
27 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 0.0078 -0.0299
28 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 -0.0078 -0.0193
29 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 -0.0078 -0.0299
30 F :g500 0.0000 0.0001 0.0001 -0.0047 -0.0129 -0.0000 -0.0103
Orbital 8 9 10 11 12
1 F :s 0.1803 -0.0680 -0.0000 -0.2938 -0.0260
2 F :s 1.0217 -0.4193 0.0000 -0.5840 -0.2144
3 F :s -1.9975 0.9334 0.0000 4.2331 -0.1553
4 F :s 0.8388 -1.5029 -0.0000 -6.8304 0.6417
5 F :s 6.9332 -0.4808 -0.0000 -2.3269 -0.7279
6 F :pz -0.1580 0.3079 -0.0000 0.2771 0.6223
7 F :pz -0.6860 2.0544 0.0000 -0.6887 -1.0182
8 F :pz 2.7958 -7.9249 -0.0000 3.9476 4.3901
9 F :pz -1.8335 0.1934 0.0000 -0.4021 -0.1467
10 F :dxx -0.0600 0.0251 -0.0099 0.1427 -0.0286
11 F :dyy -0.0600 0.0251 0.0099 0.1427 -0.0286
12 F :dzz -0.0613 0.0174 0.0000 0.0937 0.0727
13 F :dxx -0.1758 0.0416 -0.0053 0.3122 -0.0028
14 F :dyy -0.1758 0.0416 0.0053 0.3122 -0.0028
15 F :dzz -0.0826 0.1289 -0.0000 0.3349 -0.0505
16 F :dxx -1.5854 0.2071 0.0179 1.0717 0.1816
17 F :dyy -1.5854 0.2071 -0.0179 1.0717 0.1816
18 F :dzz -0.9879 1.1913 0.0000 1.2156 -0.2689
19 F :fxxz -0.0079 0.0240 -0.0309 -0.0412 -0.0392
20 F :fyyz -0.0079 0.0240 0.0309 -0.0412 -0.0392
21 F :fzzz -0.0110 0.0236 0.0000 -0.0449 -0.0305
22 F :fxxz -0.3021 0.8226 0.3690 -0.6279 -0.5438
23 F :fyyz -0.3021 0.8226 -0.3690 -0.6279 -0.5438
24 F :fzzz -0.2794 0.8685 0.0000 -0.5558 -0.7289
25 F :g500 -0.0174 0.0157 -0.0070 0.0562 -0.0200
26 F :g500 -0.0347 0.0314 -0.0000 0.1124 -0.0400
27 F :g500 -0.0465 0.0061 -0.0056 0.0801 0.0306
28 F :g500 -0.0174 0.0157 0.0070 0.0562 -0.0200
29 F :g500 -0.0465 0.0061 0.0056 0.0801 0.0306
30 F :g500 -0.0310 -0.0032 0.0000 0.0247 0.0408
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761
2 F :px -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513
3 F :px -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618
4 F :px -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861
5 F :dxz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488
6 F :dxz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089
7 F :dxz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234
8 F :fxxx 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667
9 F :fxyy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667
10 F :fxzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774
11 F :fxxx 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996
12 F :fxyy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996
13 F :fxzz 0.0011 0.2732 -0.1774 -0.8086 0.0000 -0.6969 -0.9421
14 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299
15 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299
16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296
Orbital 8 9 10 11
1 F :px -0.0561 -0.0000 0.0037 5.2978
2 F :px 0.3119 0.0000 0.0721 -2.4438
3 F :px -1.4373 0.0000 -0.3692 -6.0514
4 F :px -0.0435 0.0000 0.0275 -1.0115
5 F :dxz -0.1447 0.0000 0.0080 -0.0119
6 F :dxz 0.0095 -0.0000 -0.2018 0.1760
7 F :dxz 0.7458 -0.0000 0.0720 0.0134
8 F :fxxx 0.0071 0.0009 0.0136 0.0481
9 F :fxyy 0.0071 -0.0027 0.0136 0.0481
10 F :fxzz 0.0275 0.0000 -0.0349 0.0200
11 F :fxxx 0.2803 -0.0003 0.0504 0.5919
12 F :fxyy 0.2803 0.0009 0.0504 0.5919
13 F :fxzz -0.1221 -0.0000 0.0280 0.5944
14 F :g500 -0.0861 -0.1443 -0.1442 -0.0225
15 F :g500 -0.0861 0.4330 -0.1442 -0.0225
16 F :g500 -0.1007 -0.0000 0.2369 -0.0208
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761
2 F :py -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513
3 F :py -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618
4 F :py -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861
5 F :dyz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488
6 F :dyz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089
7 F :dyz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234
8 F :fxxy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667
9 F :fyyy 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667
10 F :fyzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774
11 F :fxxy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996
12 F :fyyy 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996
13 F :fyzz 0.0011 0.2732 -0.1774 -0.8086 -0.0000 -0.6969 -0.9421
14 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299
15 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299
16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296
Orbital 8 9 10 11
1 F :py -0.0561 0.0000 0.0037 5.2978
2 F :py 0.3119 -0.0000 0.0721 -2.4438
3 F :py -1.4373 -0.0000 -0.3692 -6.0514
4 F :py -0.0435 0.0000 0.0275 -1.0115
5 F :dyz -0.1447 0.0000 0.0080 -0.0119
6 F :dyz 0.0095 -0.0000 -0.2018 0.1760
7 F :dyz 0.7458 -0.0000 0.0720 0.0134
8 F :fxxy 0.0071 -0.0027 0.0136 0.0481
9 F :fyyy 0.0071 0.0009 0.0136 0.0481
10 F :fyzz 0.0275 0.0000 -0.0349 0.0200
11 F :fxxy 0.2803 0.0009 0.0504 0.5919
12 F :fyyy 0.2803 -0.0003 0.0504 0.5919
13 F :fyzz -0.1221 -0.0000 0.0280 0.5944
14 F :g500 -0.0861 0.4330 -0.1442 -0.0225
15 F :g500 -0.0861 -0.1443 -0.1442 -0.0225
16 F :g500 -0.1007 0.0000 0.2369 -0.0208
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0065 -0.0199 -0.1542 -0.0049 -0.0000 -0.1872 0.0468
2 F :dxy 0.0685 -0.0107 -0.0257 -0.0230 0.0000 3.9791 -0.8017
3 F :dxy 0.7606 0.0358 0.5395 0.0142 0.0000 0.1231 -0.0437
4 F :fxyz -0.0023 -0.0618 0.0089 -0.0171 -0.0000 -0.1515 -0.8058
5 F :fxyz 0.0138 0.7381 -0.1268 -0.0036 0.0000 0.0607 0.3664
6 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 -0.2041 -0.5049 0.1045
7 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 0.2041 -0.5049 0.1045
8 F :g500 -0.0155 -0.0112 -0.1037 0.4646 -0.0000 -0.5009 0.0893
Orbital 8
1 F :dxy -3.7909
2 F :dxy 15.3418
3 F :dxy -0.4641
5 F :fxyz 0.0105
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6368
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Wed Jan 22 20:03:35 2020
Host name : nazare076.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 : -199.3835423030369611
Iter. 1: Coupled cluster CC2 energy : -199.3834953491048338
Iter. 2: Coupled cluster CC2 energy : -199.3956055699794092
Iter. 3: Coupled cluster CC2 energy : -199.3992348136356441
Iter. 4: Coupled cluster CC2 energy : -199.3991563566491436
Iter. 5: Coupled cluster CC2 energy : -199.3991319059100533
Iter. 6: Coupled cluster CC2 energy : -199.3991492594369390
Iter. 7: Coupled cluster CC2 energy : -199.3991499880824279
Iter. 8: Coupled cluster CC2 energy : -199.3991497108775377
Iter. 9: Coupled cluster CC2 energy : -199.3991496892205362
Iter. 10: Coupled cluster CC2 energy : -199.3991496981175544
CC2 energy converged to within 0.10D-07 is -199.399149698118
Final 2-norm of the CC vector function: 6.93071567D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7042855393
Total MP2 energy: -199.3835423030
Total CC2 energy: -199.3991496981
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8223673414 22.3777536891
2 0.8335918458 22.6831879894
3 0.8578337133 23.3428427621
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.576782356698885
@@ 1 2 -198.565557852354232
@@ 1 3 -198.541315984772069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4649 %
Double Excitation Contribution : 9.5351 %
||T1||/||T2|| : 3.0802
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 | | 0.666834 |
| 3 3 | 1 1 | 97 | | -0.666869 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.063178 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.063184 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.171235 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.171250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190226
Printed all double excitations greater than 0.061758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3150 %
Double Excitation Contribution : 11.6850 %
||T1||/||T2|| : 2.7492
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 | | 0.278800 |
| 2 2 | 1 1 | 82 | | -0.560287 |
| 3 3 | 1 1 | 97 | | -0.560307 |
| 6 6 | 1 1 | 168 | | 0.264474 |
| 7 7 | 1 1 | 183 | | 0.264478 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.090284 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.090287 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.171875 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.171880 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.068832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.187952
Printed all double excitations greater than 0.068367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0671 %
Double Excitation Contribution : 4.9329 %
||T1||/||T2|| : 4.3900
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 | | 0.910302 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | 0.055301 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.089041 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.045656 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.045657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9186
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044420
--------------------------
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 0.7866715610 21.4064220944
2 0.8105740526 22.0568419770
3 0.8214757100 22.3534911648
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.612478137081979
@@ 1 2 -198.588575645476311
@@ 1 3 -198.577673988087867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2547 %
Double Excitation Contribution (+/-): 1.1468 % / 1.5984 %
||T1||/||T2|| : 5.9520
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 | | 0.652034 |
| 3 3 | 1 1 | 97 | | 0.652034 |
| 5 5 | 1 2 | 140 | | 0.220476 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.061405 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.061405 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.074363 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.074363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.033138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2632 %
Double Excitation Contribution (+/-): 1.5206 % / 2.2162 %
||T1||/||T2|| : 5.0755
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 | | 0.691044 |
| 3 3 | 1 1 | 97 | | -0.691044 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.075388 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.075388 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.082721 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.082721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3480 %
Double Excitation Contribution (+/-): 0.3963 % / 1.2557 %
||T1||/||T2|| : 7.7156
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 | | 0.583679 |
| 5 5 | 1 2 | 140 | | -0.759956 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.057126 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.033900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025706
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0867300651 2.3600451245
2 0.7211580898 19.6237098578
3 0.7486790251 20.3725926029
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.312419632997347
@@ 2 2 -198.677991608314272
@@ 2 3 -198.650470672983431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7941 %
Double Excitation Contribution : 7.2059 %
||T1||/||T2|| : 3.5885
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 | | 0.956987 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.211693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6182 %
Double Excitation Contribution : 12.3818 %
||T1||/||T2|| : 2.6601
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 | | 0.804335 |
| 5 6 | 2 1 | 112 | | -0.468078 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.159231 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.241313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.187209
Printed all double excitations greater than 0.070376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8277 %
Double Excitation Contribution : 6.1723 %
||T1||/||T2|| : 3.8989
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 | | 0.506999 |
| 5 6 | 2 1 | 112 | | 0.819889 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.140864 |
| 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.058105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193729
Printed all double excitations greater than 0.049688
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0513798070 1.3981156698
2 0.7096748602 19.3112352851
3 0.7304726179 19.8771710606
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.347769891083999
@@ 2 2 -198.689474837917459
@@ 2 3 -198.668677080214849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1764 %
Double Excitation Contribution (+/-): 0.3461 % / 1.4775 %
||T1||/||T2|| : 7.3373
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 | | 0.982308 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.028935 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.088920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0693 %
Double Excitation Contribution (+/-): 1.6018 % / 2.3288 %
||T1||/||T2|| : 4.9438
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 | | -0.969124 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.105676 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.115775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2377 %
Double Excitation Contribution (+/-): 1.4917 % / 2.2706 %
||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 | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.971992 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.097920 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.103100 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.041969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038793
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0867300651 2.3600451245
2 0.7211580898 19.6237098578
3 0.7486790251 20.3725926029
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.312419632997319
@@ 3 2 -198.677991608314272
@@ 3 3 -198.650470672983431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7941 %
Double Excitation Contribution : 7.2059 %
||T1||/||T2|| : 3.5885
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 | | 0.956987 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.211693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6182 %
Double Excitation Contribution : 12.3818 %
||T1||/||T2|| : 2.6601
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 | | 0.804335 |
| 5 7 | 2 1 | 120 | | -0.468078 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.159231 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.241313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.187209
Printed all double excitations greater than 0.070376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8277 %
Double Excitation Contribution : 6.1723 %
||T1||/||T2|| : 3.8989
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 | | 0.506999 |
| 5 7 | 2 1 | 120 | | 0.819889 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.140864 |
| 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.058105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193729
Printed all double excitations greater than 0.049688
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0513798070 1.3981156698
2 0.7096748602 19.3112352851
3 0.7304726179 19.8771710606
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.347769891083971
@@ 3 2 -198.689474837917459
@@ 3 3 -198.668677080214820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1764 %
Double Excitation Contribution (+/-): 0.3461 % / 1.4775 %
||T1||/||T2|| : 7.3373
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 | | 0.982308 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.088920 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.028935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.027008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0693 %
Double Excitation Contribution (+/-): 1.6018 % / 2.3288 %
||T1||/||T2|| : 4.9438
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 | | -0.969124 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.105676 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.115775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2377 %
Double Excitation Contribution (+/-): 1.4917 % / 2.2706 %
||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 | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.971992 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.097920 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.103100 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.041969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038793
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8223674507 22.3777566616
2 0.8233978175 22.4057943703
3 0.8947892643 24.3484544568
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.576782247458851
@@ 4 2 -198.575751880594737
@@ 4 3 -198.504360433853947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9087 %
Double Excitation Contribution : 10.0913 %
||T1||/||T2|| : 2.9849
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 | | 0.664798 |
| 3 2 | 1 1 | 25 | | 0.664798 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.170715 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.170715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.189640
Printed all double excitations greater than 0.063533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1833 %
Double Excitation Contribution : 9.8167 %
||T1||/||T2|| : 3.0310
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 | | 0.666808 |
| 3 2 | 1 1 | 25 | | -0.666808 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.170321 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.170321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.189930
Printed all double excitations greater than 0.062663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5683 %
Double Excitation Contribution : 7.4317 %
||T1||/||T2|| : 3.5293
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 | | -0.668053 |
| 7 6 | 1 1 | 71 | | -0.668053 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.138941 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.138941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054522
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8105752428 22.0568743619
2 0.8232423013 22.4015625585
3 0.8827438847 24.0206830050
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.588574455354603
@@ 4 2 -198.575907396818963
@@ 4 3 -198.516405813436847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2632 %
Double Excitation Contribution (+/-): 1.5206 % / 2.2162 %
||T1||/||T2|| : 5.0755
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 | | 0.691045 |
| 3 2 | 1 1 | 25 | | 0.691045 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.075388 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.075388 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.082721 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.082721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5785 %
Double Excitation Contribution (+/-): 1.8082 % / 2.6133 %
||T1||/||T2|| : 4.6494
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 | | 0.686583 |
| 3 2 | 1 1 | 25 | | -0.686583 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | 0.080116 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.080116 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.087629 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.087629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3740 %
Double Excitation Contribution (+/-): 1.4881 % / 2.1379 %
||T1||/||T2|| : 5.1554
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 | | 0.692209 |
| 7 6 | 1 1 | 71 | | 0.692209 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.069214 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.075170 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.069214 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.075170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038084
*******************************************************************************
--------------------------
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 0.4575808211 12.4514075301
2 0.7708960771 20.9771493395
3 0.8162526207 22.2113636731
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.941568877014618
@@ 5 2 -198.628253621034816
@@ 5 3 -198.582897077459592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3976 %
Double Excitation Contribution : 3.6024 %
||T1||/||T2|| : 5.1730
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 | | 0.226004 |
| 3 7 | 1 1 | 184 | | 0.226004 |
| 5 1 | 1 3 | 57 | | 0.909385 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.041556 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.063073 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.054907 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.043089 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.043088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.037960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6568 %
Double Excitation Contribution : 8.3432 %
||T1||/||T2|| : 3.3145
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 | | -0.675508 |
| 3 7 | 1 1 | 184 | | 0.675507 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.149257 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.149257 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.074104 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.074104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7794 %
Double Excitation Contribution : 10.2206 %
||T1||/||T2|| : 2.9638
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 | | 0.584954 |
| 3 7 | 1 1 | 184 | | 0.584951 |
| 5 1 | 1 3 | 57 | | -0.210361 |
| 5 1 | 2 3 | 58 | | -0.293751 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.157934 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.157935 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.076095 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.076095 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068889 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063939
*******************************************************************************
--------------------------
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 0.1030393727 2.8038439582
2 0.7404267378 20.1480364405
3 0.7595855396 20.6693739579
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.296110325456453
@@ 5 2 -198.658722960359967
@@ 5 3 -198.639564158536359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5144 %
Double Excitation Contribution (+/-): 0.1185 % / 0.3671 %
||T1||/||T2|| : 14.3161
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 | | 0.986039 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.016836 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.016086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.013936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1740 %
Double Excitation Contribution (+/-): 1.2423 % / 1.5837 %
||T1||/||T2|| : 5.8639
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 | | 0.684261 |
| 3 7 | 1 1 | 184 | | 0.684292 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.070741 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.070744 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.063278 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.063281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7188 %
Double Excitation Contribution (+/-): 1.3269 % / 1.9543 %
||T1||/||T2|| : 5.4292
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 | | -0.692874 |
| 3 7 | 1 1 | 184 | | 0.692861 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.074028 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.074027 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.068128 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.068127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036228
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1453749829 3.9558545153
2 0.6703631920 18.2415103769
3 0.7942341850 21.6122115607
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.253774715178025
@@ 6 2 -198.728786506149817
@@ 6 3 -198.604915513117874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3147 %
Double Excitation Contribution : 8.6853 %
||T1||/||T2|| : 3.2425
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 | | 0.949733 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.239345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2194 %
Double Excitation Contribution : 8.7806 %
||T1||/||T2|| : 3.2231
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 | | 0.946784 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.209967 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.079392 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.063941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191018
Printed all double excitations greater than 0.059264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1441 %
Double Excitation Contribution : 9.8559 %
||T1||/||T2|| : 3.0243
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 | | 0.938296 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | -0.064239 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | -0.065915 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.225436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.189888
Printed all double excitations greater than 0.062788
*******************************************************************************
--------------------------
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.***
3 8.78893915D-01 1.06243455D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11944670
2 0.65959305
3 0.87889392
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01062435
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1193539990 3.2477875241
2 0.6589979643 17.9322467994
3 0.7849845208 21.3605153955
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.279795699106415
@@ 6 2 -198.740151733844840
@@ 6 3 -198.614165177276476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9590 %
Double Excitation Contribution (+/-): 0.3281 % / 1.7128 %
||T1||/||T2|| : 6.9280
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 | | 0.981753 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.099450 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.029141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5583 %
Double Excitation Contribution (+/-): 1.3931 % / 2.0486 %
||T1||/||T2|| : 5.2968
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 | | 0.973420 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.103401 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.095289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7308 %
Double Excitation Contribution (+/-): 1.7026 % / 2.5666 %
||T1||/||T2|| : 4.7354
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 | | 0.970424 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.108740 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.115859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041324
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1453749829 3.9558545153
2 0.6703631920 18.2415103769
3 0.7942341850 21.6122115607
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.253774715178025
@@ 7 2 -198.728786506149817
@@ 7 3 -198.604915513117874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3147 %
Double Excitation Contribution : 8.6853 %
||T1||/||T2|| : 3.2425
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 | | 0.949733 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.239345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2194 %
Double Excitation Contribution : 8.7806 %
||T1||/||T2|| : 3.2231
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 | | 0.946784 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.209967 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.079392 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.063941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191018
Printed all double excitations greater than 0.059264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1441 %
Double Excitation Contribution : 9.8559 %
||T1||/||T2|| : 3.0243
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 | | 0.938296 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | -0.064239 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | -0.065915 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.225436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.189888
Printed all double excitations greater than 0.062788
*******************************************************************************
--------------------------
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.***
3 8.78893915D-01 1.06243455D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11944670
2 0.65959305
3 0.87889392
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01062435
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1193541446 3.2477914860
2 0.6589990270 17.9322757188
3 0.7849797447 21.3603854299
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.279795553507341
@@ 7 2 -198.740150671078055
@@ 7 3 -198.614169953425346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9590 %
Double Excitation Contribution (+/-): 0.3281 % / 1.7128 %
||T1||/||T2|| : 6.9280
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 | | 0.981753 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.099450 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.029141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5584 %
Double Excitation Contribution (+/-): 1.3930 % / 2.0486 %
||T1||/||T2|| : 5.2968
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 | | 0.973420 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.103398 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.095286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7307 %
Double Excitation Contribution (+/-): 1.7026 % / 2.5667 %
||T1||/||T2|| : 4.7353
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 | | 0.970420 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.108746 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.115864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041325
*******************************************************************************
--------------------------
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 0.7708960445 20.9771484542
2 0.7721809299 21.0121119621
3 0.9449544816 25.7135194602
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.628253653568947
@@ 8 2 -198.626968768253221
@@ 8 3 -198.454195216499869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6568 %
Double Excitation Contribution : 8.3432 %
||T1||/||T2|| : 3.3145
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 | | 0.675665 |
| 3 6 | 1 1 | 71 | | 0.675351 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.149221 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.149292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8130 %
Double Excitation Contribution : 8.1870 %
||T1||/||T2|| : 3.3488
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 | | -0.675965 |
| 3 6 | 1 1 | 71 | | 0.675998 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.149347 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.149339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191638
Printed all double excitations greater than 0.057226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9010 %
Double Excitation Contribution : 9.0990 %
||T1||/||T2|| : 3.1607
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 | | -0.669975 |
| 7 2 | 1 1 | 25 | | -0.670566 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.162282 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.162133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190684
Printed all double excitations greater than 0.060329
*******************************************************************************
--------------------------
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 0.7595851678 20.6693638414
2 0.7722999335 21.0153502171
3 0.9349761358 25.4419948583
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.639564530308434
@@ 8 2 -198.626849764570807
@@ 8 3 -198.464173562320497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7187 %
Double Excitation Contribution (+/-): 1.3270 % / 1.9543 %
||T1||/||T2|| : 5.4292
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 | | 0.692879 |
| 3 6 | 1 1 | 71 | | 0.692857 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.074026 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.074029 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.068126 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.068129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3910 %
Double Excitation Contribution (+/-): 1.4564 % / 2.1526 %
||T1||/||T2|| : 5.1681
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 | | 0.692677 |
| 3 6 | 1 1 | 71 | | -0.692644 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.076501 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.076504 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.070486 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.070489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8896 %
Double Excitation Contribution (+/-): 1.6897 % / 2.4208 %
||T1||/||T2|| : 4.8299
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 | | 0.690376 |
| 7 2 | 1 1 | 25 | | 0.690444 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.076767 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.084188 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.076758 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.084179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040548
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 : -199.3991496981175544
Iter. 1: Coupled cluster CCSD energy : -199.3598172744539738
Iter. 2: Coupled cluster CCSD energy : -199.3724273677389931
Iter. 3: Coupled cluster CCSD energy : -199.3813360191710160
Iter. 4: Coupled cluster CCSD energy : -199.3822000466421969
Iter. 5: Coupled cluster CCSD energy : -199.3823954628842046
Iter. 6: Coupled cluster CCSD energy : -199.3824400499892135
Iter. 7: Coupled cluster CCSD energy : -199.3824265146031109
Iter. 8: Coupled cluster CCSD energy : -199.3824060709462742
Iter. 9: Coupled cluster CCSD energy : -199.3824012799400407
Iter. 10: Coupled cluster CCSD energy : -199.3824003956414685
Iter. 11: Coupled cluster CCSD energy : -199.3823993094539446
Iter. 12: Coupled cluster CCSD energy : -199.3823995851506083
Iter. 13: Coupled cluster CCSD energy : -199.3823994580284023
Iter. 14: Coupled cluster CCSD energy : -199.3823995100077013
Iter. 15: Coupled cluster CCSD energy : -199.3823995091841539
CCSD energy converged to within 0.10D-07 is -199.382399509184
Final 2-norm of the CC vector function: 2.58909958D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7042855393
Total RSTAR energy: -199.3991496981
Total CCSD energy: -199.3823995092
+--------------------------------------------+
! 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 0.3030514253 8.2464487704
2 0.3057884844 8.3209279347
3 0.6613703749 17.9968033756
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.079348083840500
@@ 1 2 -199.076611024832914
@@ 1 3 -198.721029134316836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1194 %
Double Excitation Contribution : 99.8806 %
||T1||/||T2|| : 0.0346
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 | | -0.015932 |
| 3 3 | 1 1 | 97 | | 0.015932 |
| 6 6 | 1 1 | 168 | | 0.015984 |
| 7 7 | 1 1 | 183 | | -0.015984 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.552881 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.552881 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.411567 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.411567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.006910
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1555 %
Double Excitation Contribution : 99.8445 %
||T1||/||T2|| : 0.0395
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 | | 0.016029 |
| 3 3 | 1 1 | 97 | | 0.016029 |
| 5 5 | 1 2 | 140 | | 0.017823 |
| 6 6 | 1 1 | 168 | | -0.016350 |
| 7 7 | 1 1 | 183 | | -0.016350 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.546817 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.546817 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.419153 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.419153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.007887
Printed all double excitations greater than 0.199844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0390 %
Double Excitation Contribution : 81.9610 %
||T1||/||T2|| : 0.4691
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 | | -0.172904 |
| 1 1 | 4 3 | 58 | | -0.123247 |
| 5 5 | 1 2 | 140 | | -0.342980 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.834345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.084945
Printed all double excitations greater than 0.181065
--------------------------
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 0.7974627352 21.7000648796
2 0.8122752593 22.1031341659
3 0.8372420169 22.7825141975
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.584936774021884
@@ 1 2 -198.570124249853308
@@ 1 3 -198.545157492322716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8639 %
Double Excitation Contribution (+/-): 0.3184 % / 1.8178 %
||T1||/||T2|| : 6.7686
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 | | 0.486982 |
| 3 3 | 1 1 | 97 | | 0.486982 |
| 5 5 | 1 2 | 140 | | 0.566051 |
| 6 6 | 1 1 | 168 | | 0.264257 |
| 7 7 | 1 1 | 183 | | 0.264257 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.029792 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.029792 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.061090 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.050865 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.050865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8420 %
Double Excitation Contribution (+/-): 0.3568 % / 1.8013 %
||T1||/||T2|| : 6.7334
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 | | 0.573655 |
| 2 2 | 1 1 | 82 | | 0.361887 |
| 3 3 | 1 1 | 97 | | 0.361887 |
| 5 5 | 1 2 | 140 | | -0.542241 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.071814 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.050368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9587 %
Double Excitation Contribution (+/-): 0.3515 % / 1.6897 %
||T1||/||T2|| : 6.9274
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 | | 0.643475 |
| 3 3 | 1 1 | 97 | | -0.643475 |
| 6 6 | 1 1 | 168 | | 0.268279 |
| 7 7 | 1 1 | 183 | | -0.268279 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.030772 |
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.035275 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.030772 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.035275 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.061539 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.061539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028575
*******************************************************************************
--------------------------
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 0.0771052053 2.0981393652
2 0.6647572388 18.0889646302
3 0.7634599570 20.7748022176
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.305294303915304
@@ 2 2 -198.717642270424676
@@ 2 3 -198.618939552230330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7483 %
Double Excitation Contribution : 12.2517 %
||T1||/||T2|| : 2.6762
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 | | 0.929999 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.312527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.187348
Printed all double excitations greater than 0.070005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9518 %
Double Excitation Contribution : 88.0482 %
||T1||/||T2|| : 0.3684
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 | | -0.124304 |
| 5 6 | 1 1 | 111 | | 0.293493 |
| 5 6 | 2 1 | 112 | | -0.086325 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.894568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.069143
Printed all double excitations greater than 0.187668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0473 %
Double Excitation Contribution : 5.9527 %
||T1||/||T2|| : 3.9748
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 | | 0.774349 |
| 5 6 | 2 1 | 112 | | 0.577775 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.061548 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.050588 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.120313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193956
Printed all double excitations greater than 0.048796
*******************************************************************************
--------------------------
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 0.0460467531 1.2529958896
2 0.5970837866 16.2474763241
3 0.7308235376 19.8867200717
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.336352756106209
@@ 2 2 -198.785315722534335
@@ 2 3 -198.651575971570509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4534 %
Double Excitation Contribution (+/-): 0.1667 % / 2.3800 %
||T1||/||T2|| : 6.1861
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 | | 0.977721 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.129425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6509 %
Double Excitation Contribution (+/-): 3.0335 % / 72.3155 %
||T1||/||T2|| : 0.5720
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 | | -0.216354 |
| 1 2 | 4 1 | 49 | | -0.120611 |
| 5 6 | 1 1 | 111 | | 0.397034 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.813687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.099299
Printed all double excitations greater than 0.173608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8852 %
Double Excitation Contribution (+/-): 0.3368 % / 1.7780 %
||T1||/||T2|| : 6.8034
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 | | -0.779346 |
| 5 6 | 2 1 | 112 | | -0.595644 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.031459 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.052522 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.033634 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.036861 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.058442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029085
*******************************************************************************
--------------------------
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 0.0771052053 2.0981393652
2 0.6647572388 18.0889646302
3 0.7634599570 20.7748022176
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.305294303915304
@@ 3 2 -198.717642270424676
@@ 3 3 -198.618939552230330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7483 %
Double Excitation Contribution : 12.2517 %
||T1||/||T2|| : 2.6762
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 | | 0.929999 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.312527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.187348
Printed all double excitations greater than 0.070005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9518 %
Double Excitation Contribution : 88.0482 %
||T1||/||T2|| : 0.3684
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 | | -0.124304 |
| 5 7 | 1 1 | 119 | | 0.293493 |
| 5 7 | 2 1 | 120 | | -0.086325 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.894568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.069143
Printed all double excitations greater than 0.187668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0473 %
Double Excitation Contribution : 5.9527 %
||T1||/||T2|| : 3.9748
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 | | 0.774349 |
| 5 7 | 2 1 | 120 | | 0.577775 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.061548 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.050588 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.120313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193956
Printed all double excitations greater than 0.048796
*******************************************************************************
--------------------------
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 0.0460467531 1.2529958896
2 0.5970837866 16.2474763241
3 0.7308235376 19.8867200717
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.336352756106209
@@ 3 2 -198.785315722534335
@@ 3 3 -198.651575971570509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4534 %
Double Excitation Contribution (+/-): 0.1667 % / 2.3800 %
||T1||/||T2|| : 6.1861
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 | | 0.977721 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.129425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6509 %
Double Excitation Contribution (+/-): 3.0335 % / 72.3155 %
||T1||/||T2|| : 0.5720
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 | | -0.216354 |
| 1 3 | 4 1 | 57 | | -0.120611 |
| 5 7 | 1 1 | 119 | | 0.397034 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.813687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.099299
Printed all double excitations greater than 0.173608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8852 %
Double Excitation Contribution (+/-): 0.3368 % / 1.7780 %
||T1||/||T2|| : 6.8034
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 | | -0.779346 |
| 5 7 | 2 1 | 120 | | -0.595644 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.031459 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.052522 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.033634 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.036861 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.058442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029085
*******************************************************************************
--------------------------
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 0.3030514613 8.2464497487
2 0.7885564554 21.4577126785
3 0.8601000620 23.4045132460
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.079348047887322
@@ 4 2 -198.593843053808058
@@ 4 3 -198.522299447187464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0612 %
Double Excitation Contribution : 99.9388 %
||T1||/||T2|| : 0.0247
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 | | -0.011406 |
| 3 2 | 1 1 | 25 | | -0.011406 |
| 6 7 | 1 1 | 86 | | 0.011442 |
| 7 6 | 1 1 | 71 | | 0.011442 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.791624 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.589270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.004946
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3303 %
Double Excitation Contribution : 97.6697 %
||T1||/||T2|| : 0.1545
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 | | -0.094713 |
| 3 2 | 1 1 | 25 | | -0.094713 |
| 6 7 | 1 1 | 86 | | -0.049601 |
| 7 6 | 1 1 | 71 | | -0.049601 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.557367 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.758639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.030531
Printed all double excitations greater than 0.197656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1465 %
Double Excitation Contribution : 6.8535 %
||T1||/||T2|| : 3.6866
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 | | 0.647458 |
| 3 2 | 1 1 | 25 | | -0.647458 |
| 6 7 | 1 1 | 86 | | 0.210060 |
| 7 6 | 1 1 | 71 | | -0.210060 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | -0.064168 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.064168 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.127510 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.127510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193025
Printed all double excitations greater than 0.052358
*******************************************************************************
--------------------------
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 0.2989828593 8.1357374564
2 0.7073339167 19.2475349712
3 0.8372438909 22.7825651934
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.083416649891205
@@ 4 2 -198.675065592514130
@@ 4 3 -198.545155618260168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2325 %
Double Excitation Contribution (+/-): 0.0787 % / 99.6888 %
||T1||/||T2|| : 0.0483
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 | | -0.021070 |
| 3 2 | 1 1 | 25 | | 0.021070 |
| 6 7 | 1 1 | 86 | | 0.023208 |
| 7 6 | 1 1 | 71 | | -0.023208 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.809334 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.562101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.009644
Printed all double excitations greater than 0.199767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6235 %
Double Excitation Contribution (+/-): 0.1021 % / 97.2744 %
||T1||/||T2|| : 0.1641
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 | | -0.097673 |
| 3 2 | 1 1 | 25 | | 0.097673 |
| 6 7 | 1 1 | 86 | | -0.054755 |
| 7 6 | 1 1 | 71 | | 0.054755 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.529638 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.777094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.032394
Printed all double excitations greater than 0.197359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9587 %
Double Excitation Contribution (+/-): 0.3517 % / 1.6896 %
||T1||/||T2|| : 6.9273
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 | | 0.643474 |
| 3 2 | 1 1 | 25 | | 0.643474 |
| 6 7 | 1 1 | 86 | | 0.268280 |
| 7 6 | 1 1 | 71 | | 0.268280 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.030802 |
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.035318 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.030802 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.035318 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.061506 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.061506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028575
*******************************************************************************
--------------------------
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 0.4554552194 12.3935669660
2 0.7768087148 21.1380403963
3 0.8083161965 21.9954025863
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.926944289766340
@@ 5 2 -198.605590794375246
@@ 5 3 -198.574083312677914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5094 %
Double Excitation Contribution : 6.4906 %
||T1||/||T2|| : 3.7956
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 | | 0.216537 |
| 3 7 | 1 1 | 184 | | 0.216537 |
| 5 1 | 1 3 | 57 | | 0.895434 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.064713 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.099179 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.069618 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.097029 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.097029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193400
Printed all double excitations greater than 0.050953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1039 %
Double Excitation Contribution : 90.8961 %
||T1||/||T2|| : 0.3165
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 | | 0.206288 |
| 3 7 | 1 1 | 184 | | -0.206288 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.639974 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.639974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.060345
Printed all double excitations greater than 0.190679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4487 %
Double Excitation Contribution : 8.5513 %
||T1||/||T2|| : 3.2702
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 | | -0.668409 |
| 3 7 | 1 1 | 184 | | 0.668409 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.117883 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.117883 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.060614 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.060614 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.105499 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.105499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058485
*******************************************************************************
--------------------------
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 0.0815447030 2.2189442434
2 0.3128861317 8.5140647424
3 0.3140127321 8.5447211005
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.300854806193996
@@ 5 2 -199.069513377530143
@@ 5 3 -199.068386777065427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5030 %
Double Excitation Contribution (+/-): 0.1068 % / 0.3902 %
||T1||/||T2|| : 14.1497
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 | | 0.985831 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003063 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008105 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008081 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008863 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008477 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004242 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005356 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005507 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007788 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003726 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007788 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003726 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011041 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005827 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007986 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003651 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004254 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004254 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006695 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003572 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009362 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011033 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004758 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005225 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004538 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003356 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004048 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003283 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002851 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.002980 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003369 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004249 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.002828 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003699 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006285 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003699 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006285 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.002980 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003369 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004249 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.002828 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004366 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.002839 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009170 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004927 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003011 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004031 |
| 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.002927 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003156 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004086 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003327 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004927 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003011 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004031 |
| 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.002927 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003156 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004086 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003327 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003300 |
| 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.002970 |
| 1 5 5 5 | 1 2 1 2 | 115 141 | (-) 27835 | -0.002907 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003564 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003363 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003663 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005107 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003582 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004757 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003889 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005166 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003532 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003222 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004083 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003841 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004063 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.006909 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003663 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005107 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003582 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004757 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003889 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005166 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003532 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003363 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003222 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004083 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004063 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.006909 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003841 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006689 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003513 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004340 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003513 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008145 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003899 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003269 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.002915 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004077 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004044 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006689 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003513 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004340 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003513 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008145 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003899 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003269 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.002915 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004077 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.002820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2839 %
Double Excitation Contribution (+/-): 0.0758 % / 99.6404 %
||T1||/||T2|| : 0.0534
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 | | 0.030381 |
| 3 7 | 1 1 | 184 | | -0.030381 |
| 6 2 | 1 1 | 85 | | -0.017827 |
| 7 3 | 1 1 | 100 | | 0.017827 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697329 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.010656
Printed all double excitations greater than 0.199716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3712 %
Double Excitation Contribution (+/-): 0.0746 % / 99.5542 %
||T1||/||T2|| : 0.0610
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 | | -0.030714 |
| 3 7 | 1 1 | 184 | | -0.030714 |
| 5 1 | 1 2 | 29 | | -0.012666 |
| 5 1 | 1 3 | 57 | | -0.025714 |
| 6 2 | 1 1 | 85 | | 0.017762 |
| 7 3 | 1 1 | 100 | | 0.017762 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696982 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.012185
Printed all double excitations greater than 0.199628
*******************************************************************************
--------------------------
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 0.1235950616 3.3631927076
2 0.6170402653 16.7905197333
3 0.7106174326 19.3368839855
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.258804447587750
@@ 6 2 -198.765359243840123
@@ 6 3 -198.671782076555928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2734 %
Double Excitation Contribution : 17.7266 %
||T1||/||T2|| : 2.1544
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 | | 0.900811 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.387748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.181409
Printed all double excitations greater than 0.084206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6011 %
Double Excitation Contribution : 82.3989 %
||T1||/||T2|| : 0.4622
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 | | -0.132049 |
| 5 2 | 1 1 | 46 | | 0.379909 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.862214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.083907
Printed all double excitations greater than 0.181548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2980 %
Double Excitation Contribution : 6.7020 %
||T1||/||T2|| : 3.7311
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 | | 0.945382 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.156310 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.062993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.193182
Printed all double excitations greater than 0.051776
*******************************************************************************
--------------------------
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
3 8.37362296D-01 4.29921561D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.10920305
2 0.68998276
3 0.83736230
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00429922
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1081639169 2.9432899000
2 0.5397798103 14.6881558065
3 0.6921840963 18.8352873895
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.274235592298822
@@ 6 2 -198.842619698898488
@@ 6 3 -198.690215412844395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3728 %
Double Excitation Contribution (+/-): 0.1361 % / 3.4911 %
||T1||/||T2|| : 5.1546
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 | | 0.972858 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.167126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9092 %
Double Excitation Contribution (+/-): 2.0602 % / 63.0306 %
||T1||/||T2|| : 0.7323
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 | | -0.222793 |
| 1 6 | 4 1 | 115 | | -0.123524 |
| 5 2 | 1 1 | 46 | | 0.511560 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.755961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.118168
Printed all double excitations greater than 0.161358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8696 %
Double Excitation Contribution (+/-): 0.4650 % / 1.6654 %
||T1||/||T2|| : 6.7779
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 | | 0.952864 |
| 5 2 | 2 1 | 47 | | 0.231389 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.076644 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.029889 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.047511 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.037336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029192
*******************************************************************************
--------------------------
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 0.1235950616 3.3631927076
2 0.6170402653 16.7905197333
3 0.7106174326 19.3368839855
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.258804447587750
@@ 7 2 -198.765359243840123
@@ 7 3 -198.671782076555928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2734 %
Double Excitation Contribution : 17.7266 %
||T1||/||T2|| : 2.1544
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 | | 0.900811 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.387748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.181409
Printed all double excitations greater than 0.084206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6011 %
Double Excitation Contribution : 82.3989 %
||T1||/||T2|| : 0.4622
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 | | -0.132049 |
| 5 3 | 1 1 | 54 | | 0.379909 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.862214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.083907
Printed all double excitations greater than 0.181548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2980 %
Double Excitation Contribution : 6.7020 %
||T1||/||T2|| : 3.7311
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 | | 0.945382 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.156310 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.062993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.193182
Printed all double excitations greater than 0.051776
*******************************************************************************
--------------------------
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
3 8.37354311D-01 4.29570715D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.10920294
2 0.68998275
3 0.83735431
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00429571
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1081639122 2.9432897734
2 0.5397798106 14.6881558163
3 0.6921841041 18.8352876003
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.274235596953503
@@ 7 2 -198.842619698536510
@@ 7 3 -198.690215405099423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3728 %
Double Excitation Contribution (+/-): 0.1361 % / 3.4911 %
||T1||/||T2|| : 5.1546
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 | | 0.972858 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.167126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9092 %
Double Excitation Contribution (+/-): 2.0602 % / 63.0306 %
||T1||/||T2|| : 0.7323
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 | | -0.222793 |
| 1 7 | 4 1 | 123 | | -0.123524 |
| 5 3 | 1 1 | 54 | | 0.511560 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.755961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.118168
Printed all double excitations greater than 0.161358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8696 %
Double Excitation Contribution (+/-): 0.4650 % / 1.6654 %
||T1||/||T2|| : 6.7779
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 | | 0.952864 |
| 5 3 | 2 1 | 55 | | 0.231389 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.076644 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.029889 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.047511 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.037335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029192
*******************************************************************************
--------------------------
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 0.3112588374 8.4697838137
2 0.7768086907 21.1380397399
3 0.8081665377 21.9913301635
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.071140671768745
@@ 8 2 -198.605590818496694
@@ 8 3 -198.574232971465108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0712 %
Double Excitation Contribution : 99.9288 %
||T1||/||T2|| : 0.0267
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 | | 0.015156 |
| 3 6 | 1 1 | 71 | | -0.015156 |
| 6 3 | 1 1 | 40 | | -0.009043 |
| 7 2 | 1 1 | 25 | | 0.009043 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698292 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.005336
Printed all double excitations greater than 0.199929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1030 %
Double Excitation Contribution : 90.8970 %
||T1||/||T2|| : 0.3165
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 | | 0.206276 |
| 3 6 | 1 1 | 71 | | 0.206276 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.639977 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.639977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.060342
Printed all double excitations greater than 0.190680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0121 %
Double Excitation Contribution : 5.9879 %
||T1||/||T2|| : 3.9624
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 | | -0.676589 |
| 3 6 | 1 1 | 71 | | 0.676625 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.116543 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.116536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193920
Printed all double excitations greater than 0.048941
*******************************************************************************
--------------------------
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 0.3128862734 8.5140686004
2 0.6935837025 18.8733726094
3 0.7900828139 21.4992470056
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.069513235752680
@@ 8 2 -198.688815806725472
@@ 8 3 -198.592316695325565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2838 %
Double Excitation Contribution (+/-): 0.0757 % / 99.6405 %
||T1||/||T2|| : 0.0534
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 | | -0.030379 |
| 3 6 | 1 1 | 71 | | -0.030379 |
| 6 3 | 1 1 | 40 | | 0.017826 |
| 7 2 | 1 1 | 25 | | 0.017826 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697329 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.010655
Printed all double excitations greater than 0.199716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4299 %
Double Excitation Contribution (+/-): 0.1062 % / 96.4639 %
||T1||/||T2|| : 0.1885
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 | | -0.118451 |
| 3 6 | 1 1 | 71 | | 0.118451 |
| 6 3 | 1 1 | 40 | | -0.049974 |
| 7 2 | 1 1 | 25 | | 0.049974 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.661445 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.661445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.037040
Printed all double excitations greater than 0.196540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0915 %
Double Excitation Contribution (+/-): 0.4255 % / 1.4830 %
||T1||/||T2|| : 7.1693
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 | | 0.684094 |
| 3 6 | 1 1 | 71 | | 0.684094 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.058337 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.058337 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.035144 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.035144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027629
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 : -199.3823995091841539
Iter. 1: Coupled cluster CC3 energy : -199.4142423028887379
Iter. 2: Coupled cluster CC3 energy : -199.4106556391982110
Iter. 3: Coupled cluster CC3 energy : -199.4145577190032270
Iter. 4: Coupled cluster CC3 energy : -199.4150055408420030
Iter. 5: Coupled cluster CC3 energy : -199.4149530926616194
Iter. 6: Coupled cluster CC3 energy : -199.4149943691830060
Iter. 7: Coupled cluster CC3 energy : -199.4149860854713268
Iter. 8: Coupled cluster CC3 energy : -199.4149745404918690
Iter. 9: Coupled cluster CC3 energy : -199.4149796949918709
Iter. 10: Coupled cluster CC3 energy : -199.4149777194511728
Iter. 11: Coupled cluster CC3 energy : -199.4149797239600161
Iter. 12: Coupled cluster CC3 energy : -199.4149798162656282
Iter. 13: Coupled cluster CC3 energy : -199.4149800519149665
Iter. 14: Coupled cluster CC3 energy : -199.4149796046890231
Iter. 15: Coupled cluster CC3 energy : -199.4149797122442465
Iter. 16: Coupled cluster CC3 energy : -199.4149797982037455
Iter. 17: Coupled cluster CC3 energy : -199.4149798354976895
Iter. 18: Coupled cluster CC3 energy : -199.4149798347447415
CC3 energy converged to within 0.10D-07 is -199.414979834745
Final 2-norm of the CC vector function: 7.00992016D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7042855393
Total RSTAR energy: -199.3823995092
Total CC3 energy: -199.4149798347
+--------------------------------------------+
! 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= 0.661370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473570344 4.0097888787
2 0.1523147464 4.1446950844
3 0.5234880915 14.2448355861
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.267622800361181
@@ 1 2 -199.262665088372898
@@ 1 3 -198.891491743281847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0606 %
Double Excitation Contribution : 99.9394 %
||T1||/||T2|| : 0.0246
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 | | -0.010089 |
| 3 3 | 1 1 | 97 | | 0.010089 |
| 6 6 | 1 1 | 168 | | 0.011222 |
| 6 6 | 5 1 | 172 | | 0.004941 |
| 7 7 | 1 1 | 183 | | -0.011222 |
| 7 7 | 5 1 | 187 | | -0.004941 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.569900 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.569900 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.387229 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.387229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.004925
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0839 %
Double Excitation Contribution : 99.9161 %
||T1||/||T2|| : 0.0290
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 | | 0.010478 |
| 3 3 | 1 1 | 97 | | 0.010478 |
| 5 5 | 1 2 | 140 | | 0.013848 |
| 6 6 | 1 1 | 168 | | -0.011485 |
| 7 7 | 1 1 | 183 | | -0.011485 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.555457 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.555457 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.407047 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.407047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.005794
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2781 %
Double Excitation Contribution : 91.7219 %
||T1||/||T2|| : 0.3004
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 | | -0.112941 |
| 1 1 | 4 3 | 58 | | -0.093439 |
| 5 5 | 1 2 | 140 | | -0.231991 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.197004 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.197004 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.756650 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.301097 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.301097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.057543
Printed all double excitations greater than 0.191543
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= 0.523488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151410 4.120088
2 0.156232 4.251277
3 0.529142 14.398685
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= 0.529142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151249 4.115702
2 0.156077 4.247061
3 0.528921 14.392666
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= 0.528921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151255 4.115870
2 0.156083 4.247224
3 0.528930 14.392916
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.886049897515818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0622 %
Double Excitation Contribution : 99.9378 %
||T1||/||T2|| : 0.0249
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 | | -0.010279 |
| 3 3 | 1 1 | 97 | | 0.010279 |
| 6 6 | 1 1 | 168 | | 0.011383 |
| 7 7 | 1 1 | 183 | | -0.011383 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.568592 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.568592 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.388917 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.388917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.004987
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0855 %
Double Excitation Contribution : 99.9145 %
||T1||/||T2|| : 0.0292
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 | | 0.010667 |
| 3 3 | 1 1 | 97 | | 0.010667 |
| 5 5 | 1 2 | 140 | | 0.013857 |
| 6 6 | 1 1 | 168 | | -0.011638 |
| 7 7 | 1 1 | 183 | | -0.011638 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.554693 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.554693 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.407896 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.407896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.005847
Printed all double excitations greater than 0.199915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5601 %
Double Excitation Contribution : 91.4399 %
||T1||/||T2|| : 0.3060
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 | | -0.115954 |
| 1 1 | 4 3 | 58 | | -0.095227 |
| 5 5 | 1 2 | 140 | | -0.235324 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.766830 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.290059 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.290059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9133
Printed all single excitations greater than 0.058515
Printed all double excitations greater than 0.191248
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= 0.156083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161067 4.382844
2 0.165607 4.506392
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= 0.165607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160834 4.376523
2 0.165382 4.500264
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= 0.165382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160840 4.376670
2 0.165387 4.500407
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 -199.249592903773362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0659 %
Double Excitation Contribution : 99.9341 %
||T1||/||T2|| : 0.0257
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 | | -0.010717 |
| 3 3 | 1 1 | 97 | | 0.010717 |
| 6 6 | 1 1 | 168 | | 0.011763 |
| 7 7 | 1 1 | 183 | | -0.011763 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.565830 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.565830 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.392426 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.392426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.005134
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0893 %
Double Excitation Contribution : 99.9107 %
||T1||/||T2|| : 0.0299
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 | | 0.011104 |
| 3 3 | 1 1 | 97 | | 0.011104 |
| 5 5 | 1 2 | 140 | | 0.013921 |
| 6 6 | 1 1 | 168 | | -0.011996 |
| 7 7 | 1 1 | 183 | | -0.011996 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.553045 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.553045 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.409708 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.409708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.005978
Printed all double excitations greater than 0.199911
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160949 4.379656
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160947 4.379585
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.254033059981225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0660 %
Double Excitation Contribution : 99.9340 %
||T1||/||T2|| : 0.0257
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 | | -0.010724 |
| 3 3 | 1 1 | 97 | | 0.010724 |
| 6 6 | 1 1 | 168 | | 0.011772 |
| 7 7 | 1 1 | 183 | | -0.011772 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.565825 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.565825 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.392432 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.392432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.005137
Printed all double excitations greater than 0.199934
--------------------------
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= 0.837242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7895591542 21.4849975007
2 0.7985973723 21.7309399269
3 0.8105391251 22.0558915513
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.625420680572944
@@ 1 2 -198.616382462437485
@@ 1 3 -198.604440709606848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7999 %
Double Excitation Contribution (+/-): 6.6048 % / 13.5954 %
||T1||/||T2|| : 1.9876
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 | | 0.336226 |
| 3 3 | 1 1 | 97 | | 0.336226 |
| 5 5 | 1 2 | 140 | | 0.676694 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.173216 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.142720 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.173216 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.142720 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.094866 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.162581 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.162581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.178662
Printed all double excitations greater than 0.089889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6394 %
Double Excitation Contribution (+/-): 5.0220 % / 16.3386 %
||T1||/||T2|| : 1.9187
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 | | 0.532334 |
| 3 3 | 1 1 | 97 | | 0.532334 |
| 5 5 | 1 2 | 140 | | 0.223781 |
| 6 6 | 1 1 | 168 | | 0.273846 |
| 7 7 | 1 1 | 183 | | 0.273846 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.147601 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.180236 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.147601 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.180236 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.177280 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.177280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.177358
Printed all double excitations greater than 0.092435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3821 %
Double Excitation Contribution (+/-): 1.6273 % / 4.9907 %
||T1||/||T2|| : 3.7564
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 | | 0.610649 |
| 2 2 | 1 1 | 82 | | 0.296920 |
| 3 3 | 1 1 | 97 | | 0.296920 |
| 5 5 | 1 2 | 140 | | -0.563597 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.076762 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.055394 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.076762 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.055394 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.099464 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.067677 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.083161 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.083161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.193269
Printed all double excitations greater than 0.051451
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= 0.810539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790011 21.497303
2 0.799063 21.743621
3 0.810766 22.062061
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= 0.810766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790008 21.497223
2 0.799060 21.743532
3 0.810765 22.062026
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.604215284676087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0308 %
Double Excitation Contribution (+/-): 5.8260 % / 12.1432 %
||T1||/||T2|| : 2.1366
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 | | 0.349295 |
| 3 3 | 1 1 | 97 | | 0.349295 |
| 5 5 | 1 2 | 140 | | 0.675993 |
| 6 6 | 1 1 | 168 | | 0.183713 |
| 7 7 | 1 1 | 183 | | 0.183713 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.162097 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.131598 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.162097 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.131598 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.094674 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.150812 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.150812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.181142
Printed all double excitations greater than 0.084780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0672 %
Double Excitation Contribution (+/-): 5.5292 % / 17.4035 %
||T1||/||T2|| : 1.8332
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 | | 0.532670 |
| 3 3 | 1 1 | 97 | | 0.532670 |
| 5 5 | 1 2 | 140 | | 0.182035 |
| 6 6 | 1 1 | 168 | | 0.273565 |
| 7 7 | 1 1 | 183 | | 0.273565 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.155409 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.187179 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.155409 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.187179 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.184692 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.184692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.175576
Printed all double excitations greater than 0.095776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0091 %
Double Excitation Contribution (+/-): 1.7459 % / 5.2450 %
||T1||/||T2|| : 3.6475
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 | | 0.611858 |
| 2 2 | 1 1 | 82 | | 0.292225 |
| 3 3 | 1 1 | 97 | | 0.292225 |
| 5 5 | 1 2 | 140 | | -0.565168 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.080563 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.059792 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.080563 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.059792 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.099609 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.067784 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.087508 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.087508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.192882
Printed all double excitations greater than 0.052881
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= 0.799060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790193 21.502247
2 0.799269 21.749215
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= 0.799269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790191 21.502191
2 0.799267 21.749159
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.615712927340866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9173 %
Double Excitation Contribution (+/-): 5.5136 % / 11.5691 %
||T1||/||T2|| : 2.2032
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 | | 0.354640 |
| 3 3 | 1 1 | 97 | | 0.354640 |
| 5 5 | 1 2 | 140 | | 0.675382 |
| 6 6 | 1 1 | 168 | | 0.186520 |
| 7 7 | 1 1 | 183 | | 0.186520 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.157424 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.126955 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.157424 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.126955 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.094542 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.145898 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.145898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.182118
Printed all double excitations greater than 0.082662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4094 %
Double Excitation Contribution (+/-): 5.7451 % / 17.8455 %
||T1||/||T2|| : 1.7997
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 | | 0.532527 |
| 3 3 | 1 1 | 97 | | 0.532527 |
| 6 6 | 1 1 | 168 | | 0.273236 |
| 7 7 | 1 1 | 183 | | 0.273236 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.158612 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.189936 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.158612 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.189936 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.187713 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.187713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.174825
Printed all double excitations greater than 0.097140
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.790191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790330 21.505976
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.790330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790330 21.505962
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.624650256563996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5791 %
Double Excitation Contribution (+/-): 5.2813 % / 11.1395 %
||T1||/||T2|| : 2.2561
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 | | 0.358528 |
| 3 3 | 1 1 | 97 | | 0.358528 |
| 5 5 | 1 2 | 140 | | 0.674937 |
| 6 6 | 1 1 | 168 | | 0.188527 |
| 7 7 | 1 1 | 183 | | 0.188527 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.153851 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.123360 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.153851 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.123360 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.094470 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.142097 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.142097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.182843
Printed all double excitations greater than 0.081045
*******************************************************************************
--------------------------
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= 0.763460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0666653272 1.8140558316
2 0.5186576311 14.1133920731
3 0.7587563761 20.6468112707
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.348314507555841
@@ 2 2 -198.896322203653199
@@ 2 3 -198.656223458685275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0861 %
Double Excitation Contribution : 19.9139 %
||T1||/||T2|| : 2.0054
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 | | 0.888463 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.413212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.178982
Printed all double excitations greater than 0.089250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6849 %
Double Excitation Contribution : 84.3151 %
||T1||/||T2|| : 0.4313
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 | | -0.084269 |
| 5 6 | 1 1 | 111 | | 0.376232 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.878138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.079208
Printed all double excitations greater than 0.183646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1750 %
Double Excitation Contribution : 11.8250 %
||T1||/||T2|| : 2.7307
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 | | 0.799732 |
| 5 6 | 2 1 | 112 | | 0.484544 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.140268 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.203518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.187803
Printed all double excitations greater than 0.068775
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= 0.758756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066694 1.814834
2 0.518826 14.117978
3 0.758764 20.647013
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.656216043135998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0958 %
Double Excitation Contribution : 19.9042 %
||T1||/||T2|| : 2.0060
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 | | 0.888518 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.413095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.178993
Printed all double excitations greater than 0.089228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6809 %
Double Excitation Contribution : 84.3191 %
||T1||/||T2|| : 0.4312
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 | | -0.084299 |
| 5 6 | 1 1 | 111 | | 0.376165 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.878147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.079198
Printed all double excitations greater than 0.183651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1816 %
Double Excitation Contribution : 11.8184 %
||T1||/||T2|| : 2.7315
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 | | 0.799782 |
| 5 6 | 2 1 | 112 | | 0.484531 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.140241 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.203440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.187810
Printed all double excitations greater than 0.068756
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= 0.518826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068090 1.852824
2 0.526878 14.337080
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= 0.526878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068045 1.851591
2 0.526627 14.330240
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= 0.526627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068046 1.851627
2 0.526635 14.330458
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.888345161713971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5472 %
Double Excitation Contribution : 19.4528 %
||T1||/||T2|| : 2.0349
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 | | 0.891047 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.407868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.179496
Printed all double excitations greater than 0.088211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5147 %
Double Excitation Contribution : 84.4853 %
||T1||/||T2|| : 0.4285
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 | | -0.086210 |
| 5 6 | 1 1 | 111 | | 0.373112 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.878265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.078777
Printed all double excitations greater than 0.183832
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070381 1.915152
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070370 1.914866
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.344609809430239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2583 %
Double Excitation Contribution : 18.7417 %
||T1||/||T2|| : 2.0822
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 | | 0.895015 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.399485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.180287
Printed all double excitations greater than 0.086583
*******************************************************************************
--------------------------
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= 0.730824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0429134513 1.1677344105
2 0.4442549824 12.0887930123
3 0.7242373255 19.7075001240
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.372066383466745
@@ 2 2 -198.970724852381579
@@ 2 3 -198.690742509221934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7904 %
Double Excitation Contribution (+/-): 0.1671 % / 4.0425 %
||T1||/||T2|| : 4.7702
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 | | 0.969417 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.178711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1742 %
Double Excitation Contribution (+/-): 2.9399 % / 66.8859 %
||T1||/||T2|| : 0.6574
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 | | -0.144563 |
| 5 6 | 1 1 | 111 | | 0.507936 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.787801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.109862
Printed all double excitations greater than 0.167124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8838 %
Double Excitation Contribution (+/-): 0.4059 % / 3.7103 %
||T1||/||T2|| : 4.8264
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 | | -0.782517 |
| 5 6 | 2 1 | 112 | | -0.573782 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.113052 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.065123 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.081799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040577
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= 0.724237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042944 1.168572
2 0.444506 12.095626
3 0.724246 19.707743
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.690733585075634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7937 %
Double Excitation Contribution (+/-): 0.1671 % / 4.0392 %
||T1||/||T2|| : 4.7722
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 | | 0.969435 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.178626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1706 %
Double Excitation Contribution (+/-): 2.9402 % / 66.8893 %
||T1||/||T2|| : 0.6573
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 | | -0.144667 |
| 5 6 | 1 1 | 111 | | 0.507852 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.787794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.109855
Printed all double excitations greater than 0.167128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8865 %
Double Excitation Contribution (+/-): 0.4056 % / 3.7079 %
||T1||/||T2|| : 4.8281
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 | | -0.782549 |
| 5 6 | 2 1 | 112 | | -0.573767 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.113020 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.065101 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.081758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040563
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= 0.444506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044139 1.201073
2 0.454296 12.362029
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= 0.454296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044100 1.200034
2 0.453980 12.353424
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= 0.453980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044101 1.200052
2 0.453990 12.353689
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.960990110611306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9175 %
Double Excitation Contribution (+/-): 0.1665 % / 3.9160 %
||T1||/||T2|| : 4.8471
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 | | 0.970098 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.175484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0018 %
Double Excitation Contribution (+/-): 2.9519 % / 67.0463 %
||T1||/||T2|| : 0.6547
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 | | -0.148962 |
| 5 6 | 1 1 | 111 | | 0.504059 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.787804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.109548
Printed all double excitations greater than 0.167330
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045657 1.242398
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045657 1.242378
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.369323286113996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0647 %
Double Excitation Contribution (+/-): 0.1659 % / 3.7694 %
||T1||/||T2|| : 4.9407
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 | | 0.970883 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.171665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039675
*******************************************************************************
--------------------------
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= 0.763460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0666653272 1.8140558316
2 0.5186576311 14.1133920731
3 0.7587563761 20.6468112707
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.348314507555841
@@ 3 2 -198.896322203653199
@@ 3 3 -198.656223458685304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0861 %
Double Excitation Contribution : 19.9139 %
||T1||/||T2|| : 2.0054
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 | | 0.888463 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.413212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.178982
Printed all double excitations greater than 0.089250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6849 %
Double Excitation Contribution : 84.3151 %
||T1||/||T2|| : 0.4313
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 | | -0.084269 |
| 5 7 | 1 1 | 119 | | 0.376232 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.878138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.079208
Printed all double excitations greater than 0.183646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1750 %
Double Excitation Contribution : 11.8250 %
||T1||/||T2|| : 2.7307
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 | | 0.799732 |
| 5 7 | 2 1 | 120 | | 0.484544 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.140268 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.203518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.187803
Printed all double excitations greater than 0.068775
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= 0.758756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066694 1.814834
2 0.518826 14.117978
3 0.758764 20.647013
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.656216043135998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0958 %
Double Excitation Contribution : 19.9042 %
||T1||/||T2|| : 2.0060
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 | | 0.888518 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.413095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.178993
Printed all double excitations greater than 0.089228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6809 %
Double Excitation Contribution : 84.3191 %
||T1||/||T2|| : 0.4312
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 | | -0.084299 |
| 5 7 | 1 1 | 119 | | 0.376165 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.878147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.079198
Printed all double excitations greater than 0.183651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1816 %
Double Excitation Contribution : 11.8184 %
||T1||/||T2|| : 2.7315
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 | | 0.799782 |
| 5 7 | 2 1 | 120 | | 0.484531 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.140241 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.203440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.187810
Printed all double excitations greater than 0.068756
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= 0.518826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068090 1.852824
2 0.526878 14.337080
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= 0.526878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068045 1.851591
2 0.526627 14.330240
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= 0.526627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068046 1.851627
2 0.526635 14.330458
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.888345161714000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5472 %
Double Excitation Contribution : 19.4528 %
||T1||/||T2|| : 2.0349
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 | | 0.891047 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.407868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.179496
Printed all double excitations greater than 0.088211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5147 %
Double Excitation Contribution : 84.4853 %
||T1||/||T2|| : 0.4285
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 | | -0.086210 |
| 5 7 | 1 1 | 119 | | 0.373112 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.878265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.078777
Printed all double excitations greater than 0.183832
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070381 1.915152
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070370 1.914866
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.344609809430239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2583 %
Double Excitation Contribution : 18.7417 %
||T1||/||T2|| : 2.0822
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 | | 0.895015 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.399485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.180287
Printed all double excitations greater than 0.086583
*******************************************************************************
--------------------------
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= 0.730824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0429134513 1.1677344105
2 0.4442549824 12.0887930123
3 0.7242373255 19.7075001240
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.372066383466745
@@ 3 2 -198.970724852381579
@@ 3 3 -198.690742509221963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7904 %
Double Excitation Contribution (+/-): 0.1671 % / 4.0425 %
||T1||/||T2|| : 4.7702
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 | | 0.969417 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.178711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1742 %
Double Excitation Contribution (+/-): 2.9399 % / 66.8859 %
||T1||/||T2|| : 0.6574
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 | | -0.144563 |
| 5 7 | 1 1 | 119 | | 0.507936 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.787801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.109862
Printed all double excitations greater than 0.167124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8838 %
Double Excitation Contribution (+/-): 0.4059 % / 3.7103 %
||T1||/||T2|| : 4.8264
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 | | -0.782517 |
| 5 7 | 2 1 | 120 | | -0.573782 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.113052 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.065123 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.081799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040577
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= 0.724237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042944 1.168572
2 0.444506 12.095626
3 0.724246 19.707743
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.690733585075634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7937 %
Double Excitation Contribution (+/-): 0.1671 % / 4.0392 %
||T1||/||T2|| : 4.7722
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 | | 0.969435 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.178626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1706 %
Double Excitation Contribution (+/-): 2.9402 % / 66.8893 %
||T1||/||T2|| : 0.6573
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 | | -0.144667 |
| 5 7 | 1 1 | 119 | | 0.507852 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.787794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.109855
Printed all double excitations greater than 0.167128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8865 %
Double Excitation Contribution (+/-): 0.4056 % / 3.7079 %
||T1||/||T2|| : 4.8281
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 | | -0.782549 |
| 5 7 | 2 1 | 120 | | -0.573767 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.113020 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.065101 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.081758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040563
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= 0.444506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044139 1.201073
2 0.454296 12.362029
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= 0.454296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044100 1.200034
2 0.453980 12.353424
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= 0.453980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044101 1.200052
2 0.453990 12.353689
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.960990110611306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9175 %
Double Excitation Contribution (+/-): 0.1665 % / 3.9160 %
||T1||/||T2|| : 4.8471
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 | | 0.970098 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.175484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0018 %
Double Excitation Contribution (+/-): 2.9519 % / 67.0463 %
||T1||/||T2|| : 0.6547
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 | | -0.148962 |
| 5 7 | 1 1 | 119 | | 0.504059 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.787804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.109548
Printed all double excitations greater than 0.167330
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045657 1.242398
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045657 1.242378
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.369323286113996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0647 %
Double Excitation Contribution (+/-): 0.1659 % / 3.7694 %
||T1||/||T2|| : 4.9407
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 | | 0.970883 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.171665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039675
*******************************************************************************
--------------------------
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= 0.860100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1410049527 3.8369399446
2 0.5158068666 14.0358188243
3 0.8083534406 21.9964160493
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.273974882002250
@@ 4 2 -198.899172968175719
@@ 4 3 -198.606626394156734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0297 %
Double Excitation Contribution : 99.9703 %
||T1||/||T2|| : 0.0172
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 | | -0.006992 |
| 3 2 | 1 1 | 25 | | -0.006992 |
| 6 7 | 1 1 | 86 | | 0.007825 |
| 6 7 | 5 1 | 90 | | 0.003542 |
| 7 6 | 1 1 | 71 | | 0.007825 |
| 7 6 | 5 1 | 75 | | 0.003542 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.819342 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.550022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.003448
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0765 %
Double Excitation Contribution : 99.9235 %
||T1||/||T2|| : 0.0277
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 | | -0.015739 |
| 3 2 | 1 1 | 25 | | -0.015739 |
| 6 7 | 1 1 | 86 | | -0.008423 |
| 7 6 | 1 1 | 71 | | -0.008423 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.544044 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.811583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.005530
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1757 %
Double Excitation Contribution : 99.8243 %
||T1||/||T2|| : 0.0420
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 | | -0.025137 |
| 3 2 | 1 1 | 25 | | 0.025137 |
| 6 7 | 1 1 | 86 | | -0.014881 |
| 7 6 | 1 1 | 71 | | 0.014881 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | -0.472563 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | 0.472563 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | -0.493961 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | 0.493961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008384
Printed all double excitations greater than 0.199824
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= 0.808353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142723 3.883682
2 0.520410 14.161085
3 0.810219 22.047179
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= 0.810219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142662 3.882020
2 0.520248 14.156659
3 0.810153 22.045378
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.604827058170031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution : 99.9699 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.007056 |
| 3 2 | 1 1 | 25 | | -0.007056 |
| 6 7 | 1 1 | 86 | | 0.007887 |
| 6 7 | 5 1 | 90 | | 0.003540 |
| 7 6 | 1 1 | 71 | | 0.007887 |
| 7 6 | 5 1 | 75 | | 0.003540 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.818452 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.551263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.003470
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0800 %
Double Excitation Contribution : 99.9200 %
||T1||/||T2|| : 0.0283
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 | | -0.016128 |
| 3 2 | 1 1 | 25 | | -0.016128 |
| 6 7 | 1 1 | 86 | | -0.008689 |
| 7 6 | 1 1 | 71 | | -0.008689 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.544887 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.810400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.005658
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1924 %
Double Excitation Contribution : 99.8076 %
||T1||/||T2|| : 0.0439
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 | | -0.026412 |
| 3 2 | 1 1 | 25 | | 0.026412 |
| 6 7 | 1 1 | 86 | | -0.015436 |
| 7 6 | 1 1 | 71 | | 0.015436 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | -0.472856 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | 0.472856 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | -0.493507 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | 0.493507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008772
Printed all double excitations greater than 0.199808
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= 0.520248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151502 4.122576
2 0.542773 14.769593
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= 0.542773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150859 4.105075
2 0.541197 14.726715
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= 0.541197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150904 4.106305
2 0.541308 14.729738
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= 0.541308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150901 4.106218
2 0.541300 14.729523
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.873679805419471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0318 %
Double Excitation Contribution : 99.9682 %
||T1||/||T2|| : 0.0178
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 | | -0.007350 |
| 3 2 | 1 1 | 25 | | -0.007350 |
| 6 7 | 1 1 | 86 | | 0.008135 |
| 7 6 | 1 1 | 71 | | 0.008135 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.814487 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.556732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.003566
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0990 %
Double Excitation Contribution : 99.9010 %
||T1||/||T2|| : 0.0315
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 | | -0.018062 |
| 3 2 | 1 1 | 25 | | -0.018062 |
| 6 7 | 1 1 | 86 | | -0.009978 |
| 7 6 | 1 1 | 71 | | -0.009978 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.548471 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.805045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.006292
Printed all double excitations greater than 0.199901
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161191 4.386235
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160941 4.379423
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160947 4.379589
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.254032903370302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0338 %
Double Excitation Contribution : 99.9662 %
||T1||/||T2|| : 0.0184
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 | | -0.007678 |
| 3 2 | 1 1 | 25 | | -0.007678 |
| 6 7 | 1 1 | 86 | | 0.008427 |
| 7 6 | 1 1 | 71 | | 0.008427 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.810478 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.562178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.003678
Printed all double excitations greater than 0.199966
*******************************************************************************
--------------------------
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= 0.837244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1340598570 3.6479542766
2 0.4327465622 11.7756329709
3 0.7953091146 21.6414618822
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.280919977722704
@@ 4 2 -198.982233272495222
@@ 4 3 -198.619670720177140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1134 %
Double Excitation Contribution (+/-): 0.0783 % / 99.8083 %
||T1||/||T2|| : 0.0337
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 | | -0.012754 |
| 3 2 | 1 1 | 25 | | 0.012754 |
| 6 7 | 1 1 | 86 | | 0.015803 |
| 6 7 | 5 1 | 90 | | 0.007329 |
| 7 6 | 1 1 | 71 | | -0.015803 |
| 7 6 | 5 1 | 75 | | -0.007329 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.854481 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.491663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.006734
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2171 %
Double Excitation Contribution (+/-): 0.0900 % / 99.6929 %
||T1||/||T2|| : 0.0466
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 | | -0.026901 |
| 3 2 | 1 1 | 25 | | 0.026901 |
| 6 7 | 1 1 | 86 | | -0.011704 |
| 7 6 | 1 1 | 71 | | 0.011704 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.485645 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.847629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.009320
Printed all double excitations greater than 0.199783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0453 %
Double Excitation Contribution (+/-): 31.6165 % / 68.3381 %
||T1||/||T2|| : 0.0213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 46 | | 0.004596 |
| 3 2 | 7 1 | 31 | | 0.004596 |
| 6 7 | 1 1 | 86 | | -0.012957 |
| 7 6 | 1 1 | 71 | | -0.012961 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.387119 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.381291 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.387118 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.381371 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.403667 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.403582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.004258
Printed all double excitations greater than 0.199955
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= 0.795309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135554 3.688620
2 0.436519 11.878279
3 0.796831 21.682870
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= 0.796831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135501 3.687167
2 0.436384 11.874618
3 0.796776 21.681387
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.618203506151957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1146 %
Double Excitation Contribution (+/-): 0.0781 % / 99.8073 %
||T1||/||T2|| : 0.0339
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 | | -0.012854 |
| 3 2 | 1 1 | 25 | | 0.012854 |
| 6 7 | 1 1 | 86 | | 0.015907 |
| 6 7 | 5 1 | 90 | | 0.007324 |
| 7 6 | 1 1 | 71 | | -0.015907 |
| 7 6 | 5 1 | 75 | | -0.007324 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.853280 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.493652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.006770
Printed all double excitations greater than 0.199885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2247 %
Double Excitation Contribution (+/-): 0.0900 % / 99.6853 %
||T1||/||T2|| : 0.0475
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 | | -0.027390 |
| 3 2 | 1 1 | 25 | | 0.027390 |
| 6 7 | 1 1 | 86 | | -0.012061 |
| 7 6 | 1 1 | 71 | | 0.012061 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.487303 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.846180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.009480
Printed all double excitations greater than 0.199775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0470 %
Double Excitation Contribution (+/-): 31.5419 % / 68.4110 %
||T1||/||T2|| : 0.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 46 | | 0.004600 |
| 3 2 | 7 1 | 31 | | 0.004600 |
| 6 7 | 1 1 | 86 | | -0.013278 |
| 7 6 | 1 1 | 71 | | -0.013282 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.386623 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.381665 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.386621 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.381756 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.403768 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.403670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.004338
Printed all double excitations greater than 0.199953
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= 0.436384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146999 4.000044
2 0.464133 12.629713
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= 0.464133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146189 3.978003
2 0.462251 12.578503
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= 0.462251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146244 3.979504
2 0.462380 12.582001
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= 0.462380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146240 3.979401
2 0.462371 12.581761
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.952608601696852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1228 %
Double Excitation Contribution (+/-): 0.0769 % / 99.8004 %
||T1||/||T2|| : 0.0351
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 | | -0.013542 |
| 3 2 | 1 1 | 25 | | 0.013542 |
| 6 7 | 1 1 | 86 | | 0.016572 |
| 6 7 | 5 1 | 90 | | 0.007293 |
| 7 6 | 1 1 | 71 | | -0.016572 |
| 7 6 | 5 1 | 75 | | -0.007293 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.845343 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.506539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.007008
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2839 %
Double Excitation Contribution (+/-): 0.0901 % / 99.6261 %
||T1||/||T2|| : 0.0534
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 | | -0.030965 |
| 3 2 | 1 1 | 25 | | 0.030965 |
| 6 7 | 1 1 | 86 | | -0.014623 |
| 7 6 | 1 1 | 71 | | 0.014623 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.497813 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.836416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.010656
Printed all double excitations greater than 0.199716
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154871 4.214258
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154652 4.208285
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154657 4.208437
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 -199.260322613812122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1290 %
Double Excitation Contribution (+/-): 0.0760 % / 99.7949 %
||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 | | -0.014049 |
| 3 2 | 1 1 | 25 | | 0.014049 |
| 6 7 | 1 1 | 86 | | 0.017056 |
| 6 7 | 5 1 | 90 | | 0.007276 |
| 7 6 | 1 1 | 71 | | -0.017056 |
| 7 6 | 5 1 | 75 | | -0.007276 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.840172 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.514689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.007185
Printed all double excitations greater than 0.199871
*******************************************************************************
--------------------------
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= 0.808316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4252247967 11.5709553196
2 0.5053669669 13.7517347042
3 0.5856057879 15.9351440888
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.989755038006820
@@ 5 2 -198.909612867812399
@@ 5 3 -198.829374046892639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3620 %
Double Excitation Contribution : 12.6380 %
||T1||/||T2|| : 2.6292
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 | | 0.892241 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.093039 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.203606 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.203606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.186935
Printed all double excitations greater than 0.071100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0792 %
Double Excitation Contribution : 99.9208 %
||T1||/||T2|| : 0.0282
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 | | 0.015442 |
| 3 7 | 1 1 | 184 | | -0.015442 |
| 6 2 | 1 1 | 85 | | 0.009570 |
| 7 3 | 1 1 | 100 | | -0.009570 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.690105 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.690105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.005629
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0295 %
Double Excitation Contribution : 90.9705 %
||T1||/||T2|| : 0.3151
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 | | 0.124501 |
| 5 1 | 1 3 | 57 | | 0.263772 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.644797 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.644797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.060098
Printed all double excitations greater than 0.190757
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= 0.585606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430858 11.724249
2 0.523534 14.246098
3 0.600785 16.348183
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= 0.600785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430515 11.714913
2 0.522396 14.215116
3 0.599830 16.322213
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= 0.599830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430535 11.715454
2 0.522468 14.217089
3 0.599891 16.323860
Converged root to diff. -0.000061 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.815089010952391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1470 %
Double Excitation Contribution : 11.8530 %
||T1||/||T2|| : 2.7270
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 | | 0.893593 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.095487 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.192395 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.192395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.187773
Printed all double excitations greater than 0.068856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0955 %
Double Excitation Contribution : 99.9045 %
||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 | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.017305 |
| 3 7 | 1 1 | 184 | | -0.017305 |
| 6 2 | 1 1 | 85 | | 0.010421 |
| 7 3 | 1 1 | 100 | | -0.010421 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.688714 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.688714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.006182
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0869 %
Double Excitation Contribution : 91.9131 %
||T1||/||T2|| : 0.2966
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 | | 0.128238 |
| 5 1 | 1 3 | 57 | | 0.244113 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.647211 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.647211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.056875
Printed all double excitations greater than 0.191743
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= 0.522468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432238 11.761790
2 0.528137 14.371335
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= 0.528137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432117 11.758507
2 0.527733 14.360336
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= 0.527733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432125 11.758720
2 0.527762 14.361128
Converged root to diff. -0.000029 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.887218084629268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3703 %
Double Excitation Contribution : 11.6297 %
||T1||/||T2|| : 2.7566
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 | | 0.893912 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.096197 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.189078 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.189078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.188011
Printed all double excitations greater than 0.068205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1011 %
Double Excitation Contribution : 99.8989 %
||T1||/||T2|| : 0.0318
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 | | 0.017903 |
| 3 7 | 1 1 | 184 | | -0.017903 |
| 6 2 | 1 1 | 85 | | 0.010693 |
| 7 3 | 1 1 | 100 | | -0.010693 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.688275 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.688275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.006361
Printed all double excitations greater than 0.199899
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434073 11.811729
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434039 11.810790
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.980941273952141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6268 %
Double Excitation Contribution : 11.3732 %
||T1||/||T2|| : 2.7915
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 | | 0.894188 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.097007 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.185173 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.185173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.188284
Printed all double excitations greater than 0.067448
*******************************************************************************
--------------------------
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= 0.314013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0973237801 2.6483147734
2 0.1698144454 4.6208861192
3 0.1712029598 4.6586695168
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.317656054630987
@@ 5 2 -199.245165389308909
@@ 5 3 -199.243776874951379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4254 %
Double Excitation Contribution (+/-): 0.1141 % / 0.4605 %
||T1||/||T2|| : 13.1545
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 | | 0.985824 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003105 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008908 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008865 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009535 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008964 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004500 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005541 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005655 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008219 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003692 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008219 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003692 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011157 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.006065 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008314 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003676 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004743 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004743 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007140 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003802 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010227 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011625 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004969 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005441 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004667 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003647 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004325 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003504 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003414 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003732 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004699 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003823 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006657 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003823 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006657 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003414 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003732 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004699 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004248 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003034 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009953 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004983 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003220 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004091 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003199 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003994 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003308 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004983 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003220 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004091 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003199 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003994 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003308 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003304 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003469 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003402 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004000 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005308 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003739 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004762 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003986 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005106 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003728 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003290 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004123 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003976 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004380 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007484 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004000 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005308 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003739 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004762 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003986 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005106 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003728 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003402 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003290 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004123 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004380 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007484 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003976 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007698 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003713 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004762 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003735 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009438 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003974 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003627 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003059 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013580 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004077 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003113 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004340 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007698 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003713 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004762 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003735 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009438 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003974 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003627 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003059 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013580 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004077 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003113 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.003032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1477 %
Double Excitation Contribution (+/-): 0.0733 % / 99.7791 %
||T1||/||T2|| : 0.0385
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 | | 0.020172 |
| 3 7 | 1 1 | 184 | | -0.020172 |
| 6 2 | 1 1 | 85 | | -0.013303 |
| 7 3 | 1 1 | 100 | | 0.013303 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697234 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.007686
Printed all double excitations greater than 0.199852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7092 %
Double Excitation Contribution (+/-): 0.0724 % / 99.2183 %
||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 | | -0.019509 |
| 3 7 | 1 1 | 184 | | -0.019509 |
| 5 1 | 1 3 | 57 | | -0.073986 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.695237 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.016843
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= 0.171203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097514 2.653486
2 0.173230 4.713836
3 0.174606 4.751266
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= 0.174606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097510 2.653395
2 0.173151 4.711687
3 0.174527 4.749125
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 -199.240452693113980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4298 %
Double Excitation Contribution (+/-): 0.1139 % / 0.4563 %
||T1||/||T2|| : 13.2053
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 | | 0.985835 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003104 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008885 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008841 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009520 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008954 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004493 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005538 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005653 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008213 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003697 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008213 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003697 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011143 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.006053 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008290 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003677 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004728 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004728 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007130 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003796 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010204 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011613 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004965 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005437 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004664 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003636 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004318 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003499 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003393 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003719 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004684 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003823 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006645 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003823 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006645 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003393 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003719 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004684 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004253 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003029 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009928 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004987 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003210 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004091 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003196 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004001 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003309 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004987 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003210 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004091 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003196 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004001 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003309 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003306 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003475 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003402 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003982 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005304 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003730 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004769 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003980 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005113 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003723 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003289 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004123 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003971 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004374 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007466 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003982 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005304 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003730 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004769 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003980 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005113 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003723 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003402 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003289 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004123 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004374 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007466 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003971 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007673 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003711 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004750 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003729 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009406 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003973 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003616 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003054 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012993 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004000 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003096 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004334 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007673 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003711 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004750 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003729 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009406 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003973 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003616 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003054 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012993 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004000 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003096 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.003020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1511 %
Double Excitation Contribution (+/-): 0.0729 % / 99.7760 %
||T1||/||T2|| : 0.0389
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 | | 0.020483 |
| 3 7 | 1 1 | 184 | | -0.020483 |
| 6 2 | 1 1 | 85 | | -0.013448 |
| 7 3 | 1 1 | 100 | | 0.013448 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697186 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.007774
Printed all double excitations greater than 0.199849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6709 %
Double Excitation Contribution (+/-): 0.0721 % / 99.2570 %
||T1||/||T2|| : 0.0822
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 | | -0.019855 |
| 3 7 | 1 1 | 184 | | -0.019855 |
| 5 1 | 1 3 | 57 | | -0.071148 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.695336 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.016382
Printed all double excitations greater than 0.199328
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= 0.173151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097512 2.653433
2 0.173185 4.712606
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.241794752627584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4298 %
Double Excitation Contribution (+/-): 0.1139 % / 0.4563 %
||T1||/||T2|| : 13.2053
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 | | 0.985835 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003104 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008885 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008841 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009520 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008954 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004493 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005538 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005653 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008213 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003697 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008213 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003697 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011143 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.006053 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008290 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003677 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004728 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004728 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007130 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003796 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010204 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011613 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004965 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005437 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004664 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003636 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004318 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003499 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003393 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003719 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004684 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003823 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006645 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003823 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006645 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003393 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003719 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004684 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004253 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003029 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009928 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004987 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003210 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004091 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003196 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004001 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003309 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004987 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003210 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004091 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003196 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004001 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003309 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003306 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003475 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003402 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003982 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005304 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003730 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004769 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003980 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005113 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003723 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003289 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004123 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003971 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004374 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007466 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003982 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005304 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003730 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004769 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003980 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005113 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003723 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003402 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003289 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004123 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004374 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007466 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003971 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007673 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003711 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004750 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003729 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009406 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003973 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003616 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003054 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012993 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004000 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003096 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004334 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007673 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003711 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004750 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003729 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009406 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003973 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003616 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003054 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012993 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004000 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003096 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.003020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1511 %
Double Excitation Contribution (+/-): 0.0729 % / 99.7760 %
||T1||/||T2|| : 0.0389
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 | | 0.020483 |
| 3 7 | 1 1 | 184 | | -0.020483 |
| 6 2 | 1 1 | 85 | | -0.013448 |
| 7 3 | 1 1 | 100 | | 0.013448 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697186 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.007774
Printed all double excitations greater than 0.199849
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097607 2.656018
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.317372982178256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4305 %
Double Excitation Contribution (+/-): 0.1137 % / 0.4557 %
||T1||/||T2|| : 13.2135
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 | | 0.985837 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003104 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008877 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008831 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009514 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008949 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004490 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005536 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005652 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008207 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003696 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008207 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003696 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011136 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.006048 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008275 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003676 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004720 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004720 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007125 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003793 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010195 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011608 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004963 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005435 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004664 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003628 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004313 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003495 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003384 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003713 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004676 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003821 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006643 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003821 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006643 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003384 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003713 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004676 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004254 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003026 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009916 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004986 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003206 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004090 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003195 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004003 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003310 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004986 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003206 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004090 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003195 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004003 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003310 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003306 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003476 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003402 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003974 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005301 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003727 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004772 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003978 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005116 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003721 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003288 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004123 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003971 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004369 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007461 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003974 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005301 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003727 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004772 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003978 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005116 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003721 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003402 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003288 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004123 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004369 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007461 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003971 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007661 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003709 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004746 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003727 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009391 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003972 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003612 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003053 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012968 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003987 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003089 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004330 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007661 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003709 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004746 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003727 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009391 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003972 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003612 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003053 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012968 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003987 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003089 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.003019
*******************************************************************************
--------------------------
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= 0.710617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1000896022 2.7235766217
2 0.4819782434 13.1152951607
3 0.7073580643 19.2481920628
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.314890232514358
@@ 6 2 -198.933001591391900
@@ 6 3 -198.707621770405211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8307 %
Double Excitation Contribution : 31.1693 %
||T1||/||T2|| : 1.4860
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 | | 0.823713 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.530392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.165928
Printed all double excitations greater than 0.111659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1770 %
Double Excitation Contribution : 73.8230 %
||T1||/||T2|| : 0.5955
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 | | 0.494482 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.814497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.102327
Printed all double excitations greater than 0.171841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9905 %
Double Excitation Contribution : 10.0095 %
||T1||/||T2|| : 2.9984
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 | | 0.929606 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.204621 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.096167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.189727
Printed all double excitations greater than 0.063276
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= 0.707358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100119 2.724390
2 0.482085 13.118195
3 0.707360 19.248234
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.707620223126014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8429 %
Double Excitation Contribution : 31.1571 %
||T1||/||T2|| : 1.4865
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 | | 0.823787 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.530275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.165943
Printed all double excitations greater than 0.111637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1702 %
Double Excitation Contribution : 73.8298 %
||T1||/||T2|| : 0.5954
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 | | 0.494408 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.814529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.102314
Printed all double excitations greater than 0.171848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9948 %
Double Excitation Contribution : 10.0052 %
||T1||/||T2|| : 2.9991
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 | | 0.929634 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.204565 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.096162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.189731
Printed all double excitations greater than 0.063262
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= 0.482085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102061 2.777211
2 0.489061 13.308031
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= 0.489061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102002 2.775611
2 0.488861 13.302591
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= 0.488861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102003 2.775656
2 0.488867 13.302751
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.926112727203815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.6193 %
Double Excitation Contribution : 30.3807 %
||T1||/||T2|| : 1.5138
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 | | 0.828467 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.523063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.166876
Printed all double excitations greater than 0.110237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7658 %
Double Excitation Contribution : 74.2342 %
||T1||/||T2|| : 0.5891
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 | | 0.489763 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.816312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.101520
Printed all double excitations greater than 0.172319
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104918 2.854964
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104896 2.854370
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.310083676386540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7325 %
Double Excitation Contribution : 29.2675 %
||T1||/||T2|| : 1.5546
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 | | 0.835127 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.512547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.168205
Printed all double excitations greater than 0.108199
*******************************************************************************
--------------------------
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= 0.692184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0947944430 2.5794880099
2 0.3940003084 10.7212937699
3 0.6890453302 18.7498772181
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.320185391726397
@@ 6 2 -199.020979526373623
@@ 6 3 -198.725934504546046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3927 %
Double Excitation Contribution (+/-): 0.1232 % / 7.4841 %
||T1||/||T2|| : 3.4850
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 | | 0.952594 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.257782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.192242
Printed all double excitations greater than 0.055163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7694 %
Double Excitation Contribution (+/-): 1.8774 % / 49.3533 %
||T1||/||T2|| : 0.9757
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 | | -0.143737 |
| 5 2 | 1 1 | 46 | | 0.665708 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.669011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.139670
Printed all double excitations greater than 0.143151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7292 %
Double Excitation Contribution (+/-): 0.6193 % / 2.6515 %
||T1||/||T2|| : 5.4382
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 | | 0.947065 |
| 5 2 | 2 1 | 47 | | 0.231520 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.098149 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041304 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.054895 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.064666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036171
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= 0.689045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094812 2.579975
2 0.394115 10.724417
3 0.689046 18.749892
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.725933949273241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3971 %
Double Excitation Contribution (+/-): 0.1232 % / 7.4797 %
||T1||/||T2|| : 3.4861
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 | | 0.952617 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.257695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.192247
Printed all double excitations greater than 0.055147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7596 %
Double Excitation Contribution (+/-): 1.8777 % / 49.3627 %
||T1||/||T2|| : 0.9755
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 | | -0.143782 |
| 5 2 | 1 1 | 46 | | 0.665621 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.669071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.139656
Printed all double excitations greater than 0.143165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7305 %
Double Excitation Contribution (+/-): 0.6189 % / 2.6506 %
||T1||/||T2|| : 5.4393
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 | | 0.947078 |
| 5 2 | 2 1 | 47 | | 0.231495 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.098126 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041297 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.054870 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.064659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036163
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= 0.394115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096739 2.632410
2 0.403950 10.992041
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= 0.403950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096678 2.630741
2 0.403650 10.983884
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= 0.403650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096679 2.630771
2 0.403659 10.984123
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -199.011320712551822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7621 %
Double Excitation Contribution (+/-): 0.1233 % / 7.1146 %
||T1||/||T2|| : 3.5800
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 | | 0.954563 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.250750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.192626
Printed all double excitations greater than 0.053807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0216 %
Double Excitation Contribution (+/-): 1.8914 % / 50.0869 %
||T1||/||T2|| : 0.9612
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 | | -0.148633 |
| 5 2 | 1 1 | 46 | | 0.658400 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.673485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.138595
Printed all double excitations greater than 0.144192
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098441 2.678724
Vector nr. 34 of symmetry 6 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 0.098441 2.678715
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 -199.316538857790391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0703 %
Double Excitation Contribution (+/-): 0.1234 % / 6.8062 %
||T1||/||T2|| : 3.6648
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 | | 0.956198 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.244729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192946
Printed all double excitations greater than 0.052649
*******************************************************************************
--------------------------
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= 0.710617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1000896022 2.7235766217
2 0.4819782434 13.1152951607
3 0.7073580643 19.2481920628
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.314890232514358
@@ 7 2 -198.933001591391900
@@ 7 3 -198.707621770405183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8307 %
Double Excitation Contribution : 31.1693 %
||T1||/||T2|| : 1.4860
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 | | 0.823713 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.530392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.165928
Printed all double excitations greater than 0.111659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1770 %
Double Excitation Contribution : 73.8230 %
||T1||/||T2|| : 0.5955
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 | | 0.494482 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.814497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.102327
Printed all double excitations greater than 0.171841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9905 %
Double Excitation Contribution : 10.0095 %
||T1||/||T2|| : 2.9984
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 | | 0.929606 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.204621 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.096167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.189727
Printed all double excitations greater than 0.063276
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= 0.707358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100119 2.724390
2 0.482085 13.118195
3 0.707360 19.248234
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.707620223126014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8429 %
Double Excitation Contribution : 31.1571 %
||T1||/||T2|| : 1.4865
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 | | 0.823787 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.530275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.165943
Printed all double excitations greater than 0.111637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1702 %
Double Excitation Contribution : 73.8298 %
||T1||/||T2|| : 0.5954
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 | | 0.494408 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.814529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.102314
Printed all double excitations greater than 0.171848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9948 %
Double Excitation Contribution : 10.0052 %
||T1||/||T2|| : 2.9991
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 | | 0.929634 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.204565 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.096162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.189731
Printed all double excitations greater than 0.063262
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= 0.482085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102061 2.777211
2 0.489061 13.308031
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= 0.489061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102002 2.775611
2 0.488861 13.302591
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= 0.488861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102003 2.775656
2 0.488867 13.302751
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.926112727203815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.6193 %
Double Excitation Contribution : 30.3807 %
||T1||/||T2|| : 1.5138
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 | | 0.828467 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.523063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.166876
Printed all double excitations greater than 0.110237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7658 %
Double Excitation Contribution : 74.2342 %
||T1||/||T2|| : 0.5891
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 | | 0.489763 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.816312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.101520
Printed all double excitations greater than 0.172319
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104918 2.854964
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104896 2.854370
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.310083676386540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7325 %
Double Excitation Contribution : 29.2675 %
||T1||/||T2|| : 1.5546
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 | | 0.835127 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.512547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.168205
Printed all double excitations greater than 0.108199
*******************************************************************************
--------------------------
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= 0.692184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0947944430 2.5794880086
2 0.3940003081 10.7212937620
3 0.6890453303 18.7498772197
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.320185391776562
@@ 7 2 -199.020979526664377
@@ 7 3 -198.725934504487299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3927 %
Double Excitation Contribution (+/-): 0.1232 % / 7.4841 %
||T1||/||T2|| : 3.4850
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 | | 0.952594 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.257782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.192242
Printed all double excitations greater than 0.055163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7694 %
Double Excitation Contribution (+/-): 1.8774 % / 49.3533 %
||T1||/||T2|| : 0.9757
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 | | -0.143737 |
| 5 3 | 1 1 | 54 | | 0.665708 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.669011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.139670
Printed all double excitations greater than 0.143151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7292 %
Double Excitation Contribution (+/-): 0.6193 % / 2.6515 %
||T1||/||T2|| : 5.4382
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 | | 0.947065 |
| 5 3 | 2 1 | 55 | | 0.231520 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.098149 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041304 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.054895 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.064666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036171
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= 0.689045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094812 2.579975
2 0.394115 10.724417
3 0.689046 18.749892
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.725933949297939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3971 %
Double Excitation Contribution (+/-): 0.1232 % / 7.4797 %
||T1||/||T2|| : 3.4861
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 | | 0.952617 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.257695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.192247
Printed all double excitations greater than 0.055147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7596 %
Double Excitation Contribution (+/-): 1.8777 % / 49.3627 %
||T1||/||T2|| : 0.9755
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 | | -0.143782 |
| 5 3 | 1 1 | 54 | | 0.665621 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.669071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.139656
Printed all double excitations greater than 0.143165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7305 %
Double Excitation Contribution (+/-): 0.6189 % / 2.6506 %
||T1||/||T2|| : 5.4393
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 | | 0.947078 |
| 5 3 | 2 1 | 55 | | 0.231495 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.098126 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041297 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.054870 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.064659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036163
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= 0.394115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096739 2.632410
2 0.403950 10.992041
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= 0.403950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096678 2.630741
2 0.403650 10.983884
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= 0.403650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096679 2.630771
2 0.403659 10.984123
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -199.011320712551850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7621 %
Double Excitation Contribution (+/-): 0.1233 % / 7.1146 %
||T1||/||T2|| : 3.5800
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 | | 0.954563 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.250750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.192626
Printed all double excitations greater than 0.053807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0216 %
Double Excitation Contribution (+/-): 1.8914 % / 50.0869 %
||T1||/||T2|| : 0.9612
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 | | -0.148633 |
| 5 3 | 1 1 | 54 | | 0.658400 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.673485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.138595
Printed all double excitations greater than 0.144192
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098441 2.678724
Vector nr. 40 of symmetry 7 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 0.098441 2.678715
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 -199.316538857790391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0703 %
Double Excitation Contribution (+/-): 0.1234 % / 6.8062 %
||T1||/||T2|| : 3.6648
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 | | 0.956198 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.244729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.192946
Printed all double excitations greater than 0.052649
*******************************************************************************
--------------------------
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= 0.808167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1545894499 4.2065929155
2 0.5053805270 13.7521036918
3 0.7974092363 21.6986091003
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.260390384862831
@@ 8 2 -198.909599307768445
@@ 8 3 -198.617570598489294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0333 %
Double Excitation Contribution : 99.9667 %
||T1||/||T2|| : 0.0182
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 | | 0.009360 |
| 3 6 | 1 1 | 71 | | -0.009359 |
| 6 3 | 1 1 | 40 | | -0.006393 |
| 7 2 | 1 1 | 25 | | 0.006391 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698042 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003648
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0793 %
Double Excitation Contribution : 99.9207 %
||T1||/||T2|| : 0.0282
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 | | 0.015441 |
| 3 6 | 1 1 | 71 | | 0.015440 |
| 6 3 | 1 1 | 40 | | 0.009588 |
| 7 2 | 1 1 | 25 | | 0.009589 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690104 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.005631
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2883 %
Double Excitation Contribution : 94.7117 %
||T1||/||T2|| : 0.2363
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 | | 0.159719 |
| 3 6 | 1 1 | 71 | | 0.159725 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | -0.354040 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.560428 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | -0.354038 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.560438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.045993
Printed all double excitations greater than 0.194640
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= 0.797409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154917 4.215505
2 0.506337 13.778119
3 0.797817 21.709697
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= 0.797817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154905 4.215168
2 0.506300 13.777132
3 0.797801 21.709279
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.617178490531501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0334 %
Double Excitation Contribution : 99.9666 %
||T1||/||T2|| : 0.0183
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 | | 0.009377 |
| 3 6 | 1 1 | 71 | | -0.009377 |
| 6 3 | 1 1 | 40 | | -0.006402 |
| 7 2 | 1 1 | 25 | | 0.006401 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698039 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003654
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0801 %
Double Excitation Contribution : 99.9199 %
||T1||/||T2|| : 0.0283
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 | | 0.015542 |
| 3 6 | 1 1 | 71 | | 0.015542 |
| 6 3 | 1 1 | 40 | | 0.009625 |
| 7 2 | 1 1 | 25 | | 0.009625 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690027 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.005659
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9215 %
Double Excitation Contribution : 94.0785 %
||T1||/||T2|| : 0.2509
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 | | 0.169075 |
| 3 6 | 1 1 | 71 | | 0.169068 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | -0.353162 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.558007 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | -0.353152 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.557989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.048668
Printed all double excitations greater than 0.193988
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= 0.506300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163197 4.440828
2 0.529282 14.402484
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= 0.529282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162582 4.424070
2 0.527651 14.358109
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= 0.527651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162625 4.425264
2 0.527768 14.361304
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= 0.527768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162622 4.425178
2 0.527760 14.361074
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.887220046866986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0354 %
Double Excitation Contribution : 99.9646 %
||T1||/||T2|| : 0.0188
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 | | 0.009780 |
| 3 6 | 1 1 | 71 | | -0.009780 |
| 6 3 | 1 1 | 40 | | -0.006575 |
| 7 2 | 1 1 | 25 | | 0.006575 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.697922 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.697922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003764
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1011 %
Double Excitation Contribution : 99.8989 %
||T1||/||T2|| : 0.0318
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 | | 0.017908 |
| 3 6 | 1 1 | 71 | | 0.017908 |
| 6 3 | 1 1 | 40 | | 0.010687 |
| 7 2 | 1 1 | 25 | | 0.010687 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688283 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.688283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.006361
Printed all double excitations greater than 0.199899
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171754 4.673672
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171541 4.667881
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171546 4.668016
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 -199.243433401474988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0377 %
Double Excitation Contribution : 99.9623 %
||T1||/||T2|| : 0.0194
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 | | 0.010208 |
| 3 6 | 1 1 | 71 | | -0.010208 |
| 6 3 | 1 1 | 40 | | -0.006779 |
| 7 2 | 1 1 | 25 | | 0.006779 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.697810 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.697810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.003885
Printed all double excitations greater than 0.199962
*******************************************************************************
--------------------------
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= 0.790083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1568733602 4.2687412762
2 0.4162220051 11.3259768971
3 0.7804070843 21.2359570117
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.258106474565295
@@ 8 2 -198.998757829655602
@@ 8 3 -198.634572750422166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1342 %
Double Excitation Contribution (+/-): 0.0750 % / 99.7908 %
||T1||/||T2|| : 0.0367
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 | | -0.018886 |
| 3 6 | 1 1 | 71 | | -0.018886 |
| 6 3 | 1 1 | 40 | | 0.012710 |
| 7 2 | 1 1 | 25 | | 0.012710 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697440 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.007327
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2010 %
Double Excitation Contribution (+/-): 0.0931 % / 99.7059 %
||T1||/||T2|| : 0.0449
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 | | -0.023060 |
| 3 6 | 1 1 | 71 | | 0.023060 |
| 6 3 | 1 1 | 40 | | -0.015567 |
| 7 2 | 1 1 | 25 | | 0.015567 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.689996 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.689996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.008968
Printed all double excitations greater than 0.199799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8511 %
Double Excitation Contribution (+/-): 0.9160 % / 79.2329 %
||T1||/||T2|| : 0.4977
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 | | -0.306336 |
| 3 6 | 1 1 | 71 | | -0.306337 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.325388 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.511924 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.325382 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.511937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.089109
Printed all double excitations greater than 0.179052
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= 0.780407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157164 4.276663
2 0.417115 11.350287
3 0.780769 21.245817
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= 0.780769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157154 4.276368
2 0.417082 11.349378
3 0.780759 21.245523
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.634221211804089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1346 %
Double Excitation Contribution (+/-): 0.0750 % / 99.7905 %
||T1||/||T2|| : 0.0367
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 | | -0.018917 |
| 3 6 | 1 1 | 71 | | -0.018917 |
| 6 3 | 1 1 | 40 | | 0.012729 |
| 7 2 | 1 1 | 25 | | 0.012729 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697436 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.007337
Printed all double excitations greater than 0.199865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2027 %
Double Excitation Contribution (+/-): 0.0931 % / 99.7042 %
||T1||/||T2|| : 0.0451
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 | | -0.023182 |
| 3 6 | 1 1 | 71 | | 0.023182 |
| 6 3 | 1 1 | 40 | | -0.015632 |
| 7 2 | 1 1 | 25 | | 0.015632 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.689922 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.689922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.009004
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3595 %
Double Excitation Contribution (+/-): 0.9079 % / 77.7326 %
||T1||/||T2|| : 0.5212
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 | | -0.317822 |
| 3 6 | 1 1 | 71 | | -0.317826 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.322481 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.506684 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.322469 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.506709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.092433
Printed all double excitations greater than 0.177359
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= 0.417082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167228 4.550509
2 0.446069 12.138167
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= 0.446069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166481 4.530172
2 0.444041 12.082962
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= 0.444041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166533 4.531598
2 0.444184 12.086856
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= 0.444184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166529 4.531497
2 0.444174 12.086580
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.970806171679783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1444 %
Double Excitation Contribution (+/-): 0.0736 % / 99.7819 %
||T1||/||T2|| : 0.0380
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 | | -0.019876 |
| 3 6 | 1 1 | 71 | | -0.019876 |
| 6 3 | 1 1 | 40 | | 0.013152 |
| 7 2 | 1 1 | 25 | | 0.013152 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697279 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.007601
Printed all double excitations greater than 0.199856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2631 %
Double Excitation Contribution (+/-): 0.0932 % / 99.6437 %
||T1||/||T2|| : 0.0514
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 | | -0.027389 |
| 3 6 | 1 1 | 71 | | 0.027389 |
| 6 3 | 1 1 | 40 | | -0.017731 |
| 7 2 | 1 1 | 25 | | 0.017731 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687654 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.010259
Printed all double excitations greater than 0.199737
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173339 4.716789
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173181 4.712492
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173185 4.712592
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.241795270204562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1512 %
Double Excitation Contribution (+/-): 0.0729 % / 99.7759 %
||T1||/||T2|| : 0.0389
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 | | -0.020496 |
| 3 6 | 1 1 | 71 | | -0.020496 |
| 6 3 | 1 1 | 40 | | 0.013451 |
| 7 2 | 1 1 | 25 | | 0.013451 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697184 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.007777
Printed all double excitations greater than 0.199849
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7042855393
Total MP2 energy: -199.3835423030
Total CC2 energy: -199.3991496981
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8223673 | 22.37775 | 180488.767 | 90.46 |
| ^1Ag | 2 | 0.8335918 | 22.68319 | 182952.261 | 88.32 |
| ^1Ag | 3 | 0.8578337 | 23.34284 | 188272.736 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7866716 | 21.40642 | 172654.449 | 97.25 |
| ^3Ag | 2 | 0.8105741 | 22.05684 | 177900.440 | 96.26 |
| ^3Ag | 3 | 0.8214757 | 22.35349 | 180293.077 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0867301 | 2.36005 | 19035.049 | 92.79 |
| ^1B3u | 2 | 0.7211581 | 19.62371 | 158275.904 | 87.62 |
| ^1B3u | 3 | 0.7486790 | 20.37259 | 164316.052 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0513798 | 1.39812 | 11276.564 | 98.18 |
| ^3B3u | 2 | 0.7096749 | 19.31124 | 155755.627 | 96.07 |
| ^3B3u | 3 | 0.7304726 | 19.87717 | 160320.207 | 96.24 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0867301 | 2.36005 | 19035.049 | 92.79 |
| ^1B2u | 2 | 0.7211581 | 19.62371 | 158275.904 | 87.62 |
| ^1B2u | 3 | 0.7486790 | 20.37259 | 164316.052 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0513798 | 1.39812 | 11276.564 | 98.18 |
| ^3B2u | 2 | 0.7096749 | 19.31124 | 155755.627 | 96.07 |
| ^3B2u | 3 | 0.7304726 | 19.87717 | 160320.207 | 96.24 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8223675 | 22.37776 | 180488.791 | 89.91 |
| ^1B1g | 2 | 0.8233978 | 22.40579 | 180714.931 | 90.18 |
| ^1B1g | 3 | 0.8947893 | 24.34845 | 196383.542 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8105752 | 22.05687 | 177900.701 | 96.26 |
| ^3B1g | 2 | 0.8232423 | 22.40156 | 180680.799 | 95.58 |
| ^3B1g | 3 | 0.8827439 | 24.02068 | 193739.887 | 96.37 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4575808 | 12.45141 | 100427.381 | 96.40 |
| ^1B1u | 2 | 0.7708961 | 20.97715 | 169192.131 | 91.66 |
| ^1B1u | 3 | 0.8162526 | 22.21136 | 179146.741 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1030394 | 2.80384 | 22614.528 | 99.51 |
| ^3B1u | 2 | 0.7404267 | 20.14804 | 162504.884 | 97.17 |
| ^3B1u | 3 | 0.7595855 | 20.66937 | 166709.755 | 96.72 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1453750 | 3.95585 | 31906.120 | 91.31 |
| ^1B2g | 2 | 0.6703632 | 18.24151 | 147127.713 | 91.22 |
| ^1B2g | 3 | 0.7942342 | 21.61221 | 174314.253 | 90.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1193540 | 3.24779 | 26195.175 | 97.96 |
| ^3B2g | 2 | 0.6589980 | 17.93225 | 144633.334 | 96.56 |
| ^3B2g | 3 | 0.7849845 | 21.36052 | 172284.187 | 95.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1453750 | 3.95585 | 31906.120 | 91.31 |
| ^1B3g | 2 | 0.6703632 | 18.24151 | 147127.713 | 91.22 |
| ^1B3g | 3 | 0.7942342 | 21.61221 | 174314.253 | 90.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1193541 | 3.24779 | 26195.207 | 97.96 |
| ^3B3g | 2 | 0.6589990 | 17.93228 | 144633.567 | 96.56 |
| ^3B3g | 3 | 0.7849797 | 21.36039 | 172283.139 | 95.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7708960 | 20.97715 | 169192.124 | 91.66 |
| ^1Au | 2 | 0.7721809 | 21.01211 | 169474.123 | 91.81 |
| ^1Au | 3 | 0.9449545 | 25.71352 | 207393.535 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7595852 | 20.66936 | 166709.673 | 96.72 |
| ^3Au | 2 | 0.7722999 | 21.01535 | 169500.242 | 96.39 |
| ^3Au | 3 | 0.9349761 | 25.44199 | 205203.541 | 95.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5767823567
2 ^1Ag -198.5655578524
3 ^1Ag -198.5413159848
1 ^3Ag -198.6124781371
2 ^3Ag -198.5885756455
3 ^3Ag -198.5776739881
1 ^1B3u -199.3124196330
2 ^1B3u -198.6779916083
3 ^1B3u -198.6504706730
1 ^3B3u -199.3477698911
2 ^3B3u -198.6894748379
3 ^3B3u -198.6686770802
1 ^1B2u -199.3124196330
2 ^1B2u -198.6779916083
3 ^1B2u -198.6504706730
1 ^3B2u -199.3477698911
2 ^3B2u -198.6894748379
3 ^3B2u -198.6686770802
1 ^1B1g -198.5767822475
2 ^1B1g -198.5757518806
3 ^1B1g -198.5043604339
1 ^3B1g -198.5885744554
2 ^3B1g -198.5759073968
3 ^3B1g -198.5164058134
1 ^1B1u -198.9415688770
2 ^1B1u -198.6282536210
3 ^1B1u -198.5828970775
1 ^3B1u -199.2961103255
2 ^3B1u -198.6587229604
3 ^3B1u -198.6395641585
1 ^1B2g -199.2537747152
2 ^1B2g -198.7287865061
3 ^1B2g -198.6049155131
1 ^3B2g -199.2797956991
2 ^3B2g -198.7401517338
3 ^3B2g -198.6141651773
1 ^1B3g -199.2537747152
2 ^1B3g -198.7287865061
3 ^1B3g -198.6049155131
1 ^3B3g -199.2797955535
2 ^3B3g -198.7401506711
3 ^3B3g -198.6141699534
1 ^1Au -198.6282536536
2 ^1Au -198.6269687683
3 ^1Au -198.4541952165
1 ^3Au -198.6395645303
2 ^3Au -198.6268497646
3 ^3Au -198.4641735623
Total SCF energy: -198.7042855393
Total RSTAR energy: -199.3991496981
Total CCSD energy: -199.3823995092
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3030514 | 8.24645 | 66512.099 | 0.12 |
| ^1Ag | 2 | 0.3057885 | 8.32093 | 67112.814 | 0.16 |
| ^1Ag | 3 | 0.6613704 | 17.99680 | 145154.018 | 18.04 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7974627 | 21.70006 | 175022.838 | 97.86 |
| ^3Ag | 2 | 0.8122753 | 22.10313 | 178273.811 | 97.84 |
| ^3Ag | 3 | 0.8372420 | 22.78251 | 183753.381 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0771052 | 2.09814 | 16922.636 | 87.75 |
| ^1B3u | 2 | 0.6647572 | 18.08896 | 145897.349 | 11.95 |
| ^1B3u | 3 | 0.7634600 | 20.77480 | 167560.091 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0460468 | 1.25300 | 10106.094 | 97.45 |
| ^3B3u | 2 | 0.5970838 | 16.24748 | 131044.743 | 24.65 |
| ^3B3u | 3 | 0.7308235 | 19.88672 | 160397.225 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0771052 | 2.09814 | 16922.636 | 87.75 |
| ^1B2u | 2 | 0.6647572 | 18.08896 | 145897.349 | 11.95 |
| ^1B2u | 3 | 0.7634600 | 20.77480 | 167560.091 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0460468 | 1.25300 | 10106.094 | 97.45 |
| ^3B2u | 2 | 0.5970838 | 16.24748 | 131044.743 | 24.65 |
| ^3B2u | 3 | 0.7308235 | 19.88672 | 160397.225 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3030515 | 8.24645 | 66512.107 | 0.06 |
| ^1B1g | 2 | 0.7885565 | 21.45771 | 173068.136 | 2.33 |
| ^1B1g | 3 | 0.8601001 | 23.40451 | 188770.142 | 93.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2989829 | 8.13574 | 65619.152 | 0.23 |
| ^3B1g | 2 | 0.7073339 | 19.24753 | 155241.849 | 2.62 |
| ^3B1g | 3 | 0.8372439 | 22.78257 | 183753.793 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4554552 | 12.39357 | 99960.865 | 93.51 |
| ^1B1u | 2 | 0.7768087 | 21.13804 | 170489.805 | 9.10 |
| ^1B1u | 3 | 0.8083162 | 21.99540 | 177404.898 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0815447 | 2.21894 | 17896.993 | 99.50 |
| ^3B1u | 2 | 0.3128861 | 8.51406 | 68670.568 | 0.28 |
| ^3B1u | 3 | 0.3140127 | 8.54472 | 68917.828 | 0.37 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1235951 | 3.36319 | 27125.980 | 82.27 |
| ^1B2g | 2 | 0.6170403 | 16.79052 | 135424.684 | 17.60 |
| ^1B2g | 3 | 0.7106174 | 19.33688 | 155962.498 | 93.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1081639 | 2.94329 | 23739.236 | 96.37 |
| ^3B2g | 2 | 0.5397798 | 14.68816 | 118467.974 | 34.91 |
| ^3B2g | 3 | 0.6921841 | 18.83529 | 151916.848 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1235951 | 3.36319 | 27125.980 | 82.27 |
| ^1B3g | 2 | 0.6170403 | 16.79052 | 135424.684 | 17.60 |
| ^1B3g | 3 | 0.7106174 | 19.33688 | 155962.498 | 93.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1081639 | 2.94329 | 23739.235 | 96.37 |
| ^3B3g | 2 | 0.5397798 | 14.68816 | 118467.974 | 34.91 |
| ^3B3g | 3 | 0.6921841 | 18.83529 | 151916.850 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3112588 | 8.46978 | 68313.418 | 0.07 |
| ^1Au | 2 | 0.7768087 | 21.13804 | 170489.799 | 9.10 |
| ^1Au | 3 | 0.8081665 | 21.99133 | 177372.051 | 94.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3128863 | 8.51407 | 68670.599 | 0.28 |
| ^3Au | 2 | 0.6935837 | 18.87337 | 152224.026 | 3.43 |
| ^3Au | 3 | 0.7900828 | 21.49925 | 173403.133 | 98.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0793480838
2 ^1Ag -199.0766110248
3 ^1Ag -198.7210291343
1 ^3Ag -198.5849367740
2 ^3Ag -198.5701242499
3 ^3Ag -198.5451574923
1 ^1B3u -199.3052943039
2 ^1B3u -198.7176422704
3 ^1B3u -198.6189395522
1 ^3B3u -199.3363527561
2 ^3B3u -198.7853157225
3 ^3B3u -198.6515759716
1 ^1B2u -199.3052943039
2 ^1B2u -198.7176422704
3 ^1B2u -198.6189395522
1 ^3B2u -199.3363527561
2 ^3B2u -198.7853157225
3 ^3B2u -198.6515759716
1 ^1B1g -199.0793480479
2 ^1B1g -198.5938430538
3 ^1B1g -198.5222994472
1 ^3B1g -199.0834166499
2 ^3B1g -198.6750655925
3 ^3B1g -198.5451556183
1 ^1B1u -198.9269442898
2 ^1B1u -198.6055907944
3 ^1B1u -198.5740833127
1 ^3B1u -199.3008548062
2 ^3B1u -199.0695133775
3 ^3B1u -199.0683867771
1 ^1B2g -199.2588044476
2 ^1B2g -198.7653592438
3 ^1B2g -198.6717820766
1 ^3B2g -199.2742355923
2 ^3B2g -198.8426196989
3 ^3B2g -198.6902154128
1 ^1B3g -199.2588044476
2 ^1B3g -198.7653592438
3 ^1B3g -198.6717820766
1 ^3B3g -199.2742355970
2 ^3B3g -198.8426196985
3 ^3B3g -198.6902154051
1 ^1Au -199.0711406718
2 ^1Au -198.6055908185
3 ^1Au -198.5742329715
1 ^3Au -199.0695132358
2 ^3Au -198.6888158067
3 ^3Au -198.5923166953
Total SCF energy: -198.7042855393
Total RSTAR energy: -199.3823995092
Total CC3 energy: -199.4149798347
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1609468 | 4.37958 | 35323.734 | 0.07 |
| ^1Ag | 2 | 0.1653869 | 4.50041 | 36298.235 | 0.09 |
| ^1Ag | 3 | 0.5289299 | 14.39292 | 116086.702 | 8.56 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7903296 | 21.50596 | 173457.291 | 83.58 |
| ^3Ag | 2 | 0.7992669 | 21.74916 | 175418.808 | 76.41 |
| ^3Ag | 3 | 0.8107646 | 22.06203 | 177942.249 | 93.01 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0703700 | 1.91487 | 15444.435 | 81.26 |
| ^1B3u | 2 | 0.5266347 | 14.33046 | 115582.950 | 15.51 |
| ^1B3u | 3 | 0.7587638 | 20.64701 | 166529.402 | 88.18 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0456565 | 1.24238 | 10020.454 | 96.06 |
| ^3B3u | 2 | 0.4539897 | 12.35369 | 99639.226 | 30.00 |
| ^3B3u | 3 | 0.7242462 | 19.70774 | 158953.677 | 95.89 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0703700 | 1.91487 | 15444.435 | 81.26 |
| ^1B2u | 2 | 0.5266347 | 14.33046 | 115582.950 | 15.51 |
| ^1B2u | 3 | 0.7587638 | 20.64701 | 166529.402 | 88.18 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0456565 | 1.24238 | 10020.454 | 96.06 |
| ^3B2u | 2 | 0.4539897 | 12.35369 | 99639.226 | 30.00 |
| ^3B2u | 3 | 0.7242462 | 19.70774 | 158953.677 | 95.89 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1609469 | 4.37959 | 35323.768 | 0.03 |
| ^1B1g | 2 | 0.5413000 | 14.72952 | 118801.623 | 0.10 |
| ^1B1g | 3 | 0.8101528 | 22.04538 | 177807.980 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1546572 | 4.20844 | 33943.336 | 0.13 |
| ^3B1g | 2 | 0.4623712 | 12.58176 | 101478.755 | 0.28 |
| ^3B1g | 3 | 0.7967763 | 21.68139 | 174872.189 | 0.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4340386 | 11.81079 | 95260.452 | 88.63 |
| ^1B1u | 2 | 0.5277618 | 14.36113 | 115830.314 | 0.10 |
| ^1B1u | 3 | 0.5998908 | 16.32386 | 131660.816 | 8.09 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0976069 | 2.65602 | 21422.228 | 99.43 |
| ^3B1u | 2 | 0.1731851 | 4.71261 | 38009.732 | 0.15 |
| ^3B1u | 3 | 0.1745271 | 4.74913 | 38304.280 | 0.67 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1048962 | 2.85437 | 23022.045 | 70.73 |
| ^1B2g | 2 | 0.4888671 | 13.30275 | 107293.927 | 25.77 |
| ^1B2g | 3 | 0.7073596 | 19.24823 | 155247.489 | 89.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0984410 | 2.67872 | 21605.297 | 93.07 |
| ^3B2g | 2 | 0.4036591 | 10.98412 | 88592.936 | 48.02 |
| ^3B2g | 3 | 0.6890459 | 18.74989 | 151228.090 | 96.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1048962 | 2.85437 | 23022.045 | 70.73 |
| ^1B3g | 2 | 0.4888671 | 13.30275 | 107293.927 | 25.77 |
| ^1B3g | 3 | 0.7073596 | 19.24823 | 155247.489 | 89.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0984410 | 2.67872 | 21605.297 | 93.07 |
| ^3B3g | 2 | 0.4036591 | 10.98412 | 88592.936 | 48.02 |
| ^3B3g | 3 | 0.6890459 | 18.74989 | 151228.090 | 96.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1715464 | 4.66802 | 37650.090 | 0.04 |
| ^1Au | 2 | 0.5277598 | 14.36107 | 115829.884 | 0.10 |
| ^1Au | 3 | 0.7978013 | 21.70928 | 175097.154 | 5.92 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1731846 | 4.71259 | 38009.618 | 0.15 |
| ^3Au | 2 | 0.4441737 | 12.08658 | 97484.850 | 0.26 |
| ^3Au | 3 | 0.7807586 | 21.24552 | 171356.709 | 21.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.2540330600
2 ^1Ag -199.2495929038
3 ^1Ag -198.8860498975
1 ^3Ag -198.6246502566
2 ^3Ag -198.6157129273
3 ^3Ag -198.6042152847
1 ^1B3u -199.3446098094
2 ^1B3u -198.8883451617
3 ^1B3u -198.6562160431
1 ^3B3u -199.3693232861
2 ^3B3u -198.9609901106
3 ^3B3u -198.6907335851
1 ^1B2u -199.3446098094
2 ^1B2u -198.8883451617
3 ^1B2u -198.6562160431
1 ^3B2u -199.3693232861
2 ^3B2u -198.9609901106
3 ^3B2u -198.6907335851
1 ^1B1g -199.2540329034
2 ^1B1g -198.8736798054
3 ^1B1g -198.6048270582
1 ^3B1g -199.2603226138
2 ^3B1g -198.9526086017
3 ^3B1g -198.6182035062
1 ^1B1u -198.9809412740
2 ^1B1u -198.8872180846
3 ^1B1u -198.8150890110
1 ^3B1u -199.3173729822
2 ^3B1u -199.2417947526
3 ^3B1u -199.2404526931
1 ^1B2g -199.3100836764
2 ^1B2g -198.9261127272
3 ^1B2g -198.7076202231
1 ^3B2g -199.3165388578
2 ^3B2g -199.0113207126
3 ^3B2g -198.7259339493
1 ^1B3g -199.3100836764
2 ^1B3g -198.9261127272
3 ^1B3g -198.7076202231
1 ^3B3g -199.3165388578
2 ^3B3g -199.0113207126
3 ^3B3g -198.7259339493
1 ^1Au -199.2434334015
2 ^1Au -198.8872200469
3 ^1Au -198.6171784905
1 ^3Au -199.2417952702
2 ^3Au -198.9708061717
3 ^3Au -198.6342212118
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 228688.901 58338.402
Date and time (Linux) : Thu Jan 23 12:15:54 2020
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 63 hours 31 minutes 32 seconds
Total wall time used in DALTON: 16 hours 12 minutes 19 seconds
Date and time (Linux) : Thu Jan 23 12:15:54 2020
Host name : nazare076.cluster
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