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BSE-PES/Data/diatomics/F2/QZ/f2_f2-27.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 20:02:34 2020
Host name : nazare065.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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 1.35000000 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 1.3500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
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: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.391745 0.000000 1.000000 0.000000
IC 19.391745 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26061.55 MHz ( 0.869320 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.41 seconds
Total CPU time used in HERMIT: 2.59 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.385499 -1.779386 -0.793208
Huckel EHT eigenvalues for symmetry : 2
-0.798092
Huckel EHT eigenvalues for symmetry : 3
-0.798092
Huckel EHT eigenvalues for symmetry : 5
-26.385199 -1.458405 -0.568703
Huckel EHT eigenvalues for symmetry : 6
-0.661908
Huckel EHT eigenvalues for symmetry : 7
-0.661908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:02:35 2020
Host name : nazare065.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -198.644451870 2.15D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001709
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.759497239 4.36D-01 -1.15D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999968
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.765537849 8.74D-02 -6.04D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001674
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.766136752 3.24D-02 -5.99D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000910
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.766188467 6.80D-03 -5.17D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001167
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.766190754 7.88D-04 -2.29D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001115
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.766190796 8.17D-05 -4.25D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001118
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.766190797 8.78D-06 -4.55D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001117
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.766190797 8.26D-07 -7.39D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.766190796802 8.26D-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 -26.42935165 -1.75617438 -0.74484598 0.45466481 0.65837485
1.43650930 1.93499264 1.99199858 2.27445684 4.00973612
4.13282117 5.07880152 5.20339896 5.29546335 6.41695953
11.13962219 11.62549239 11.62679837 11.91403510 14.29516963
14.69971196 14.89412756 14.98643438
2 B3u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340
4.41668967 5.11655283 5.39917725 11.38523233 11.82981048
14.28688435 14.80932546 15.12366513 15.28633982 31.29614106
33.82451888
3 B2u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340
4.41668967 5.11655283 5.39917725 11.38523233 11.82981048
14.28688435 14.80932546 15.12366513 15.28633982 31.29614106
33.82451888
4 B1g 1.43650930 4.13282117 5.20339896 11.62549239 11.91403510
14.89412756 14.98643438 31.19510557
5 B1u -26.42911475 -1.50153724 0.07467061 0.53054810 0.90083909
1.72372208 2.01791540 2.34105235 3.37462030 4.88908382
5.09480579 5.38196215 5.39126585 6.07527153 7.50326836
11.29522066 11.92100998 12.13474554 12.79958898 14.49014325
14.90753776 15.42227976
6 B2g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461
5.21535081 5.29845959 6.14150083 11.92733036 12.65526654
14.38941038 14.90659581 15.19954726 16.21955440 31.53577390
34.17303447
7 B3g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461
5.21535081 5.29845959 6.14150083 11.92733036 12.65526654
14.38941038 14.90659581 15.19954726 16.21955440 31.53577390
34.17303447
8 Au 1.72372208 4.88908382 5.38196215 11.92100998 12.13474554
14.90753776 15.42227976 31.36817394
E(LUMO) : 0.07467061 au (symmetry 5)
- E(HOMO) : -0.66937774 au (symmetry 7)
------------------------------------------
gap : 0.74404835 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.577 0.308
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.766190796802
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -228.766190796802
@ Final gradient norm: 0.000000826177
Date and time (Linux) : Wed Jan 22 20:02:35 2020
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0058 0.0029 0.0874 -0.0223 -0.0000 0.1370
2 F :s 0.0042 0.6505 0.1616 0.0568 -0.0454 -0.0000 0.9164
3 F :s -0.0001 0.0017 -0.0053 -0.8673 0.2358 -0.0000 -1.3160
4 F :s -0.0014 0.0049 -0.0048 0.0440 0.0189 0.0000 1.7100
5 F :s -0.0018 -0.0304 0.1003 3.1051 -0.5251 0.0000 1.7349
6 F :pz -0.0047 -0.0817 0.6352 -0.0872 -0.2437 0.0000 0.0443
7 F :pz 0.0023 -0.0035 -0.0078 0.1085 0.6072 -0.0000 0.6079
8 F :pz 0.0029 0.0039 0.0240 -0.5416 -2.7452 0.0000 -2.7812
9 F :pz 0.0011 0.0123 -0.0119 0.3030 1.3440 -0.0000 0.6196
10 F :dxx -0.0006 0.0013 0.0008 -0.0317 0.0067 -0.0036 -0.0423
11 F :dyy -0.0006 0.0013 0.0008 -0.0317 0.0067 0.0036 -0.0423
12 F :dzz -0.0001 0.0018 -0.0023 -0.0323 0.0108 0.0000 -0.0444
13 F :dxx 0.0013 -0.0019 0.0001 -0.0593 0.0161 -0.0272 -0.0728
14 F :dyy 0.0013 -0.0019 0.0001 -0.0593 0.0161 0.0272 -0.0728
15 F :dzz -0.0008 0.0006 -0.0026 -0.0607 0.0151 -0.0000 -0.1445
16 F :dxx 0.0001 0.0007 -0.0036 -0.5710 0.1563 -0.3511 -0.5331
17 F :dyy 0.0001 0.0007 -0.0036 -0.5710 0.1563 0.3511 -0.5331
18 F :dzz 0.0001 0.0072 -0.0225 -0.5765 0.1723 -0.0000 -0.9922
19 F :fxxz -0.0001 0.0000 -0.0001 0.0031 0.0128 -0.0009 0.0113
20 F :fyyz -0.0001 0.0000 -0.0001 0.0031 0.0128 0.0009 0.0113
21 F :fzzz -0.0001 -0.0002 0.0007 0.0031 0.0121 -0.0000 0.0147
22 F :fxxz -0.0001 -0.0002 -0.0026 0.0572 0.2823 0.0096 0.3032
23 F :fyyz -0.0001 -0.0002 -0.0026 0.0572 0.2823 -0.0096 0.3032
24 F :fzzz -0.0002 -0.0026 0.0014 0.0563 0.2847 -0.0000 0.2781
25 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 0.0074 -0.0187
26 F :g500 -0.0003 0.0004 0.0002 -0.0213 0.0055 -0.0000 -0.0374
27 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 0.0068 -0.0269
28 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 -0.0074 -0.0187
29 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 -0.0068 -0.0269
30 F :g500 0.0000 0.0006 -0.0007 -0.0105 0.0034 0.0000 -0.0078
Orbital 8 9 10 11 12 13
1 F :s -0.1925 0.0094 0.0743 0.0000 -0.3745 -0.0000
2 F :s -1.0550 0.1333 0.0183 0.0000 -0.8211 -0.0000
3 F :s 1.9185 -0.1521 -1.3254 0.0000 5.0042 0.0000
4 F :s -1.8423 0.3349 2.3142 -0.0000 -8.0936 -0.0000
5 F :s -3.1804 -0.0857 0.5534 -0.0000 -2.6169 -0.0000
6 F :pz -0.0298 -0.7409 0.4642 0.0000 0.2997 0.0000
7 F :pz 0.4274 -1.6821 -0.5526 0.0000 -0.5612 -0.0000
8 F :pz -1.7632 6.8082 2.2946 -0.0000 3.0525 -0.0000
9 F :pz 0.5518 -0.6971 -0.2843 -0.0000 -0.3262 -0.0000
10 F :dxx 0.0649 -0.0023 -0.0558 -0.0025 0.1541 0.0738
11 F :dyy 0.0649 -0.0023 -0.0558 0.0025 0.1541 -0.0738
12 F :dzz 0.0623 -0.0022 0.0118 0.0000 0.1643 0.0000
13 F :dxx 0.1603 -0.0053 -0.0720 -0.0063 0.3764 0.0222
14 F :dyy 0.1603 -0.0053 -0.0720 0.0063 0.3764 -0.0222
15 F :dzz 0.0847 -0.0219 -0.1814 -0.0000 0.3584 -0.0000
16 F :dxx 1.2559 -0.0211 -0.2146 -0.0334 1.3167 -0.2344
17 F :dyy 1.2559 -0.0211 -0.2146 0.0334 1.3167 0.2344
18 F :dzz 0.7510 -0.1226 -0.4861 -0.0000 1.2991 0.0000
19 F :fxxz 0.0053 -0.0286 -0.0273 0.0344 -0.0336 0.0011
20 F :fyyz 0.0053 -0.0286 -0.0273 -0.0344 -0.0336 -0.0011
21 F :fzzz 0.0087 -0.0284 -0.0134 -0.0000 -0.0296 -0.0000
22 F :fxxz 0.1931 -0.7359 -0.2179 -0.3502 -0.4316 -0.0250
23 F :fyyz 0.1931 -0.7359 -0.2179 0.3502 -0.4316 0.0250
24 F :fzzz 0.1848 -0.7719 -0.4776 0.0000 -0.4758 0.0000
25 F :g500 0.0195 -0.0032 -0.0290 -0.0014 0.0544 0.0478
26 F :g500 0.0390 -0.0063 -0.0581 -0.0000 0.1088 -0.0000
27 F :g500 0.0453 0.0027 -0.0064 0.0041 0.1129 0.0495
28 F :g500 0.0195 -0.0032 -0.0290 0.0014 0.0544 -0.0478
29 F :g500 0.0453 0.0027 -0.0064 -0.0041 0.1129 -0.0495
30 F :g500 0.0287 0.0022 0.0226 0.0000 0.0605 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6872 0.3413 -0.1695 -0.7073 -0.0727 -0.0000 -0.5810
2 F :px -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612
3 F :px 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624
4 F :px -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708
5 F :dxz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220
6 F :dxz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226
7 F :dxz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048
8 F :fxxx 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712
9 F :fxyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712
10 F :fxzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762
11 F :fxxx -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432
12 F :fxyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432
13 F :fxzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771
14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143
15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143
16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100
Orbital 8 9 10 11
1 F :px 0.0516 0.4032 0.0000 5.3019
2 F :px -0.0827 -0.3062 -0.0000 -2.5203
3 F :px 0.6528 -0.0456 -0.0000 -5.8087
4 F :px -0.0672 -0.1055 -0.0000 -1.0764
5 F :dxz 0.1464 0.0177 0.0000 -0.0170
6 F :dxz 0.0489 0.1244 -0.0000 0.2273
7 F :dxz -0.4428 0.0021 -0.0000 -0.0012
8 F :fxxx -0.0096 0.0117 -0.0009 0.0549
9 F :fxyy -0.0096 0.0117 0.0028 0.0549
10 F :fxzz -0.0133 -0.0011 0.0000 0.0063
11 F :fxxx -0.1369 -0.0066 -0.0019 0.5628
12 F :fxyy -0.1369 -0.0066 0.0056 0.5628
13 F :fxzz -0.0128 -0.0488 0.0000 0.5743
14 F :g500 0.0884 0.1464 -0.1441 -0.0423
15 F :g500 0.0884 0.1464 0.4324 -0.0423
16 F :g500 0.1015 -0.2259 0.0000 -0.0107
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6872 0.3413 -0.1695 -0.7073 -0.0727 0.0000 -0.5810
2 F :py -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612
3 F :py 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624
4 F :py -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708
5 F :dyz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220
6 F :dyz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226
7 F :dyz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048
8 F :fxxy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712
9 F :fyyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712
10 F :fyzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762
11 F :fxxy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432
12 F :fyyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432
13 F :fyzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771
14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143
15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143
16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100
Orbital 8 9 10 11
1 F :py 0.0516 0.4032 0.0000 5.3019
2 F :py -0.0827 -0.3062 -0.0000 -2.5203
3 F :py 0.6528 -0.0456 -0.0000 -5.8087
4 F :py -0.0672 -0.1055 -0.0000 -1.0764
5 F :dyz 0.1464 0.0177 0.0000 -0.0170
6 F :dyz 0.0489 0.1244 -0.0000 0.2273
7 F :dyz -0.4428 0.0021 -0.0000 -0.0012
8 F :fxxy -0.0096 0.0117 0.0028 0.0549
9 F :fyyy -0.0096 0.0117 -0.0009 0.0549
10 F :fyzz -0.0133 -0.0011 0.0000 0.0063
11 F :fxxy -0.1369 -0.0066 0.0056 0.5628
12 F :fyyy -0.1369 -0.0066 -0.0019 0.5628
13 F :fyzz -0.0128 -0.0488 0.0000 0.5743
14 F :g500 0.0884 0.1464 0.4324 -0.0423
15 F :g500 0.0884 0.1464 -0.1441 -0.0423
16 F :g500 0.1015 -0.2259 0.0000 -0.0107
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0072 0.0050 0.1476 -0.0101 0.0000 -0.1814 0.0027
2 F :dxy 0.0544 0.0126 0.0444 0.0542 -0.0000 4.0153 0.0539
3 F :dxy 0.7021 0.0667 -0.4688 -0.0188 -0.0000 0.1070 -0.0238
4 F :fxyz 0.0018 -0.0688 0.0022 0.0271 0.0000 -0.0174 0.8071
5 F :fxyz -0.0191 0.7003 -0.0500 0.0307 0.0000 0.0143 -0.3204
6 F :g500 -0.0149 0.0029 0.0956 -0.0818 -0.2041 -0.5079 -0.0014
7 F :g500 -0.0149 0.0029 0.0956 -0.0818 0.2041 -0.5079 -0.0014
8 F :g500 -0.0137 -0.0082 0.0990 0.4533 0.0000 -0.5117 -0.0312
Orbital 8
1 F :dxy -3.7849
2 F :dxy 15.3294
3 F :dxy -0.4324
6 F :g500 -1.6348
7 F :g500 -1.6348
8 F :g500 -1.6390
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0041 0.0014 0.0398 0.0889 0.0000 0.1174
2 F :s 0.0041 0.7071 -0.2170 0.0340 0.1359 0.0000 0.6984
3 F :s -0.0001 0.0096 -0.0170 -0.3747 -1.0975 0.0000 -1.1450
4 F :s -0.0014 0.0010 0.0328 0.2138 -1.0298 -0.0000 1.5256
5 F :s -0.0014 0.0059 -0.3505 0.3662 8.4613 0.0000 0.5820
6 F :pz -0.0047 0.0923 0.7011 -0.3811 0.0994 -0.0000 0.6240
7 F :pz 0.0027 -0.0006 0.0446 0.3442 -0.2920 -0.0000 0.8509
8 F :pz 0.0020 -0.0121 -0.2229 -1.7696 1.3639 0.0000 -4.0701
9 F :pz 0.0010 -0.0114 0.4300 1.5117 -2.7668 -0.0000 1.0058
10 F :dxx -0.0006 0.0022 -0.0019 -0.0146 -0.0328 -0.0029 -0.0380
11 F :dyy -0.0006 0.0022 -0.0019 -0.0146 -0.0328 0.0029 -0.0380
12 F :dzz -0.0001 0.0005 -0.0000 -0.0135 -0.0363 -0.0000 -0.0359
13 F :dxx 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 -0.0367 -0.0724
14 F :dyy 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 0.0367 -0.0724
15 F :dzz -0.0008 -0.0001 0.0008 -0.0254 -0.0874 0.0000 -0.1014
16 F :dxx 0.0000 0.0048 -0.0009 -0.1852 -0.9665 -0.3948 -0.4486
17 F :dyy 0.0000 0.0048 -0.0009 -0.1852 -0.9665 0.3948 -0.4486
18 F :dzz 0.0003 0.0002 0.0009 -0.2975 -0.8975 -0.0000 -1.0084
19 F :fxxz -0.0001 -0.0000 0.0018 0.0116 -0.0059 0.0011 0.0279
20 F :fyyz -0.0001 -0.0000 0.0018 0.0116 -0.0059 -0.0011 0.0279
21 F :fzzz -0.0001 0.0002 0.0020 0.0090 -0.0045 -0.0000 0.0222
22 F :fxxz -0.0000 0.0005 0.0255 0.1775 -0.1328 -0.0085 0.4368
23 F :fyyz -0.0000 0.0005 0.0255 0.1775 -0.1328 0.0085 0.4368
24 F :fzzz -0.0001 0.0011 0.0270 0.1893 -0.1371 -0.0000 0.4717
25 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 0.0082 -0.0165
26 F :g500 -0.0003 0.0009 -0.0010 -0.0109 -0.0217 0.0000 -0.0331
27 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 0.0080 -0.0186
28 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 -0.0082 -0.0165
29 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 -0.0080 -0.0186
30 F :g500 0.0000 0.0001 0.0002 -0.0033 -0.0134 -0.0000 -0.0070
Orbital 8 9 10 11 12
1 F :s 0.1982 -0.0618 -0.0000 0.2041 -0.0000
2 F :s 1.1374 -0.3312 -0.0000 0.3828 0.0000
3 F :s -2.3051 1.1908 -0.0000 -2.8661 0.0000
4 F :s 0.9190 -1.5634 0.0000 4.7666 -0.0000
5 F :s 8.8956 -0.0093 -0.0000 0.9717 -0.0000
6 F :pz -0.1691 0.0287 -0.0000 -0.3281 -0.0000
7 F :pz -0.4135 3.2936 -0.0000 0.7410 0.0000
8 F :pz 1.9059 -12.8741 0.0000 -4.8089 -0.0000
9 F :pz -2.1769 -0.0174 0.0000 0.7353 0.0000
10 F :dxx -0.0681 0.0311 -0.0251 -0.1055 -0.0752
11 F :dyy -0.0681 0.0311 0.0251 -0.1055 0.0752
12 F :dzz -0.0658 0.0068 0.0000 -0.0496 0.0000
13 F :dxx -0.1876 0.0473 -0.0083 -0.2186 -0.0056
14 F :dyy -0.1876 0.0473 0.0083 -0.2186 0.0056
15 F :dzz -0.1392 0.1970 0.0000 -0.2032 -0.0000
16 F :dxx -1.7996 0.2819 0.0459 -0.6308 0.2868
17 F :dyy -1.7996 0.2819 -0.0459 -0.6308 -0.2868
18 F :dzz -1.1662 2.0771 -0.0000 -0.9822 0.0000
19 F :fxxz -0.0099 0.0262 -0.0280 0.0638 0.0111
20 F :fyyz -0.0099 0.0262 0.0280 0.0638 -0.0111
21 F :fzzz -0.0064 0.0258 -0.0000 0.0547 0.0000
22 F :fxxz -0.1927 1.2684 0.3628 0.7263 -0.1518
23 F :fyyz -0.1927 1.2684 -0.3628 0.7263 0.1518
24 F :fzzz -0.2044 1.2871 -0.0000 0.7607 0.0000
25 F :g500 -0.0210 0.0198 -0.0169 -0.0430 -0.0477
26 F :g500 -0.0419 0.0397 -0.0000 -0.0859 -0.0000
27 F :g500 -0.0569 0.0079 -0.0117 -0.0447 -0.0525
28 F :g500 -0.0210 0.0198 0.0169 -0.0430 0.0477
29 F :g500 -0.0569 0.0079 0.0117 -0.0447 0.0525
30 F :g500 -0.0308 -0.0095 0.0000 -0.0082 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908
2 F :px -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094
3 F :px -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009
4 F :px 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402
5 F :dxz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460
6 F :dxz -0.0002 0.0012 0.0877 0.0676 -0.0000 -0.0018 -0.0064
7 F :dxz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585
8 F :fxxx 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191
9 F :fxyy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191
10 F :fxzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335
11 F :fxxx 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044
12 F :fxyy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044
13 F :fxzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410
14 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942
15 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942
16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849
Orbital 8 9 10 11
1 F :px -0.0113 0.0000 0.7873 5.2127
2 F :px 0.5608 -0.0000 -0.3622 -2.3727
3 F :px -2.1285 -0.0000 -1.0958 -6.0476
4 F :px -0.0679 -0.0000 -0.1697 -0.9691
5 F :dxz -0.1006 0.0000 0.0195 0.0029
6 F :dxz 0.0752 -0.0000 -0.0643 -0.2471
7 F :dxz 0.9812 -0.0000 0.1893 -0.0169
8 F :fxxx -0.0025 0.0029 0.0486 0.0261
9 F :fxyy -0.0025 -0.0087 0.0486 0.0261
10 F :fxzz 0.0397 0.0000 -0.0962 0.0895
11 F :fxxx 0.3820 0.0002 0.1153 0.5969
12 F :fxyy 0.3820 -0.0006 0.1153 0.5969
13 F :fxzz -0.3336 0.0000 0.0393 0.5881
14 F :g500 -0.0601 -0.1445 -0.1611 0.0523
15 F :g500 -0.0601 0.4335 -0.1611 0.0523
16 F :g500 -0.0828 0.0000 0.2144 0.0072
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908
2 F :py -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094
3 F :py -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009
4 F :py 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402
5 F :dyz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460
6 F :dyz -0.0002 0.0012 0.0877 0.0676 0.0000 -0.0018 -0.0064
7 F :dyz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585
8 F :fxxy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191
9 F :fyyy 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191
10 F :fyzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335
11 F :fxxy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044
12 F :fyyy 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044
13 F :fyzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410
14 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942
15 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942
16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849
Orbital 8 9 10 11
1 F :py -0.0113 0.0000 0.7873 5.2127
2 F :py 0.5608 -0.0000 -0.3622 -2.3727
3 F :py -2.1285 -0.0000 -1.0958 -6.0476
4 F :py -0.0679 -0.0000 -0.1697 -0.9691
5 F :dyz -0.1006 0.0000 0.0195 0.0029
6 F :dyz 0.0752 -0.0000 -0.0643 -0.2471
7 F :dyz 0.9812 -0.0000 0.1893 -0.0169
8 F :fxxy -0.0025 -0.0087 0.0486 0.0261
9 F :fyyy -0.0025 0.0029 0.0486 0.0261
10 F :fyzz 0.0397 0.0000 -0.0962 0.0895
11 F :fxxy 0.3820 -0.0006 0.1153 0.5969
12 F :fyyy 0.3820 0.0002 0.1153 0.5969
13 F :fyzz -0.3336 0.0000 0.0393 0.5881
14 F :g500 -0.0601 0.4335 -0.1611 0.0523
15 F :g500 -0.0601 -0.1445 -0.1611 0.0523
16 F :g500 -0.0828 0.0000 0.2144 0.0072
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0058 -0.0502 0.1504 0.0000 0.0050 -0.1924 0.0473
2 F :dxy 0.0735 -0.0165 0.0112 -0.0000 -0.0935 4.0040 -0.7762
3 F :dxy 0.7896 0.0917 -0.5735 -0.0000 0.0394 0.1280 -0.0790
4 F :fxyz -0.0022 -0.0560 -0.0222 -0.0000 -0.0650 -0.1453 -0.8142
5 F :fxyz 0.0169 0.7257 0.3037 0.0000 -0.0260 0.0558 0.4131
6 F :g500 -0.0165 -0.0338 0.0954 -0.2041 -0.0691 -0.5076 0.1093
7 F :g500 -0.0165 -0.0338 0.0954 0.2041 -0.0691 -0.5076 0.1093
8 F :g500 -0.0160 -0.0234 0.1050 0.0000 0.4734 -0.5050 0.0483
Orbital 8
1 F :dxy -3.7926
2 F :dxy 15.3429
3 F :dxy -0.4740
5 F :fxyz 0.0102
6 F :g500 -1.6348
7 F :g500 -1.6348
8 F :g500 -1.6324
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Wed Jan 22 20:02:35 2020
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.4144770752783984
Iter. 1: Coupled cluster CC2 energy : -199.4144318631669819
Iter. 2: Coupled cluster CC2 energy : -199.4221470618830665
Iter. 3: Coupled cluster CC2 energy : -199.4236623869661003
Iter. 4: Coupled cluster CC2 energy : -199.4235599339810108
Iter. 5: Coupled cluster CC2 energy : -199.4235431806056056
Iter. 6: Coupled cluster CC2 energy : -199.4235551534206650
Iter. 7: Coupled cluster CC2 energy : -199.4235549157239120
Iter. 8: Coupled cluster CC2 energy : -199.4235548896059811
Iter. 9: Coupled cluster CC2 energy : -199.4235548780108900
Iter. 10: Coupled cluster CC2 energy : -199.4235548808670160
CC2 energy converged to within 0.10D-07 is -199.423554880867
Final 2-norm of the CC vector function: 3.95644864D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7661907968
Total MP2 energy: -199.4144770753
Total CC2 energy: -199.4235548809
+--------------------------------------------+
! 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.168
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8845561811 24.0699981002
2 0.8869760858 24.1358470549
3 0.8979174236 24.4335760011
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.538998699731280
@@ 1 2 -198.536578795098194
@@ 1 3 -198.525637457315725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4472 %
Double Excitation Contribution : 5.5528 %
||T1||/||T2|| : 4.1242
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 | | 0.763369 |
| 2 2 | 1 1 | 82 | | 0.364691 |
| 3 3 | 1 1 | 97 | | 0.364691 |
| 5 5 | 1 2 | 140 | | 0.196021 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.064766 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.084065 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.084065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194368
Printed all double excitations greater than 0.047129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9993 %
Double Excitation Contribution : 5.0007 %
||T1||/||T2|| : 4.3586
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 | | 0.642573 |
| 3 3 | 1 1 | 97 | | -0.642573 |
| 6 6 | 1 1 | 168 | | -0.245735 |
| 7 7 | 1 1 | 183 | | 0.245735 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.103833 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.103833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0701 %
Double Excitation Contribution : 6.9299 %
||T1||/||T2|| : 3.6647
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 | | 0.528520 |
| 2 2 | 1 1 | 82 | | -0.348235 |
| 3 3 | 1 1 | 97 | | -0.348235 |
| 6 6 | 1 1 | 168 | | -0.438795 |
| 7 7 | 1 1 | 183 | | -0.438795 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.086633 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.086633 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.090625 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.090625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192946
Printed all double excitations greater than 0.052649
--------------------------
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.168
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8269795140 22.5032572886
2 0.8646194926 23.5274932088
3 0.8647671251 23.5315104920
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.596575366890960
@@ 1 2 -198.558935388258732
@@ 1 3 -198.558787755810783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7687 %
Double Excitation Contribution (+/-): 0.5222 % / 0.7092 %
||T1||/||T2|| : 8.9562
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 | | 0.502999 |
| 3 3 | 1 1 | 97 | | 0.502999 |
| 5 5 | 1 2 | 140 | | -0.232524 |
| 6 6 | 1 1 | 168 | | -0.430562 |
| 7 7 | 1 1 | 183 | | -0.430562 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.024205 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.024205 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.034836 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.034836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7374 %
Double Excitation Contribution (+/-): 0.3627 % / 0.8999 %
||T1||/||T2|| : 8.8432
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 | | 0.829368 |
| 5 5 | 1 2 | 140 | | -0.507936 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.030037 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.027744 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.029786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4783 %
Double Excitation Contribution (+/-): 0.5122 % / 1.0095 %
||T1||/||T2|| : 8.0447
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 | | 0.569742 |
| 3 3 | 1 1 | 97 | | -0.569742 |
| 6 6 | 1 1 | 168 | | -0.405274 |
| 7 7 | 1 1 | 183 | | 0.405274 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.034961 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.034961 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.039101 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.039101 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.025087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024671
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680332129 4.5724163156
2 0.7427545879 20.2113804648
3 0.7893797707 21.4801162271
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.255521667991331
@@ 2 2 -198.680800292977864
@@ 2 3 -198.634175110203728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3717 %
Double Excitation Contribution : 4.6283 %
||T1||/||T2|| : 4.5394
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 | | 0.962649 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.141906 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.049551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6689 %
Double Excitation Contribution : 6.3311 %
||T1||/||T2|| : 3.8464
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 | | 0.952710 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.135549 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.054793 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.056890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193565
Printed all double excitations greater than 0.050323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4967 %
Double Excitation Contribution : 7.5033 %
||T1||/||T2|| : 3.5111
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 | | 0.955506 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.056471 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.059876 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.179414 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.060793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192350
Printed all double excitations greater than 0.054784
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1226995092 3.3388234880
2 0.7277623522 19.8034209782
3 0.7735288831 21.0487916350
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.300855371638164
@@ 2 2 -198.695792528704203
@@ 2 3 -198.650025997787935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7093 %
Double Excitation Contribution (+/-): 0.3054 % / 0.9852 %
||T1||/||T2|| : 8.7453
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 | | 0.976422 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.025602 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.059765 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.023110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0307 %
Double Excitation Contribution (+/-): 0.7009 % / 1.2684 %
||T1||/||T2|| : 7.0554
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 | | 0.318028 |
| 5 6 | 2 1 | 112 | | 0.920252 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.059230 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.058905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5243 %
Double Excitation Contribution (+/-): 1.3782 % / 2.0975 %
||T1||/||T2|| : 5.2698
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 | | 0.924880 |
| 5 6 | 2 1 | 112 | | -0.283043 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.084086 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.044208 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.045434 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.094421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680332129 4.5724163156
2 0.7427545879 20.2113804648
3 0.7893797707 21.4801162271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.255521667991331
@@ 3 2 -198.680800292977864
@@ 3 3 -198.634175110203728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3717 %
Double Excitation Contribution : 4.6283 %
||T1||/||T2|| : 4.5394
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 | | 0.962649 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.141906 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.049551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6689 %
Double Excitation Contribution : 6.3311 %
||T1||/||T2|| : 3.8464
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 | | 0.952710 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.135549 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.054793 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.056890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193565
Printed all double excitations greater than 0.050323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4967 %
Double Excitation Contribution : 7.5033 %
||T1||/||T2|| : 3.5111
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 | | 0.955506 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.056471 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.059876 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.179414 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.060793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192350
Printed all double excitations greater than 0.054784
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1226995092 3.3388234880
2 0.7277623522 19.8034209782
3 0.7735288831 21.0487916350
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.300855371638164
@@ 3 2 -198.695792528704175
@@ 3 3 -198.650025997787935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7093 %
Double Excitation Contribution (+/-): 0.3054 % / 0.9852 %
||T1||/||T2|| : 8.7453
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 | | 0.976422 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.059765 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.023110 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.025602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0307 %
Double Excitation Contribution (+/-): 0.7009 % / 1.2684 %
||T1||/||T2|| : 7.0554
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 | | 0.318028 |
| 5 7 | 2 1 | 120 | | 0.920252 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.059230 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.058905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5243 %
Double Excitation Contribution (+/-): 1.3782 % / 2.0975 %
||T1||/||T2|| : 5.2698
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 | | 0.924880 |
| 5 7 | 2 1 | 120 | | -0.283043 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.084086 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.044208 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.045434 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.094421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037286
*******************************************************************************
--------------------------
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. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8869765037 24.1358584283
2 0.8877541295 24.1570187006
3 0.8987668741 24.4566907267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.536578377134617
@@ 4 2 -198.535800751412438
@@ 4 3 -198.524788006754591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4896 %
Double Excitation Contribution : 5.5104 %
||T1||/||T2|| : 4.1409
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 | | 0.640616 |
| 3 2 | 1 1 | 25 | | 0.641063 |
| 6 7 | 1 1 | 86 | | -0.244966 |
| 7 6 | 1 1 | 71 | | -0.245223 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.103585 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.103515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1823 %
Double Excitation Contribution : 4.8177 %
||T1||/||T2|| : 4.4449
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 | | -0.614314 |
| 3 2 | 1 1 | 25 | | 0.614220 |
| 6 7 | 1 1 | 86 | | 0.310500 |
| 7 6 | 1 1 | 71 | | -0.310446 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.094352 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.094363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195123
Printed all double excitations greater than 0.043898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3720 %
Double Excitation Contribution : 7.6280 %
||T1||/||T2|| : 3.4799
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 | | 0.207614 |
| 3 2 | 1 1 | 25 | | 0.207570 |
| 6 7 | 1 1 | 86 | | 0.645882 |
| 7 6 | 1 1 | 71 | | 0.645821 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.109379 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.109392 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.080228 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.080238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.192221
Printed all double excitations greater than 0.055238
*******************************************************************************
--------------------------
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. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8647673917 23.5315177471
2 0.8877523247 24.1569695901
3 0.8974683699 24.4213566304
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.558787489191246
@@ 4 2 -198.535802556188401
@@ 4 3 -198.526086510939166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4783 %
Double Excitation Contribution (+/-): 0.5122 % / 1.0095 %
||T1||/||T2|| : 8.0447
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 | | 0.569736 |
| 3 2 | 1 1 | 25 | | 0.569744 |
| 6 7 | 1 1 | 86 | | -0.405273 |
| 7 6 | 1 1 | 71 | | -0.405281 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.034961 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.034961 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.039101 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.039101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0779 %
Double Excitation Contribution (+/-): 0.6452 % / 1.2769 %
||T1||/||T2|| : 7.1434
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 | | -0.628712 |
| 3 2 | 1 1 | 25 | | 0.628699 |
| 6 7 | 1 1 | 86 | | 0.304797 |
| 7 6 | 1 1 | 71 | | -0.304820 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.043857 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.043860 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.048705 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.048709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2468 %
Double Excitation Contribution (+/-): 1.5255 % / 2.2276 %
||T1||/||T2|| : 5.0640
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 | | 0.388368 |
| 3 2 | 1 1 | 25 | | 0.388345 |
| 6 7 | 1 1 | 86 | | 0.573233 |
| 7 6 | 1 1 | 71 | | 0.573188 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.050690 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.050694 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.050075 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.053754 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.050079 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.053758 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.054724 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.054729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038746
*******************************************************************************
--------------------------
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.184
Start vector guessed from diagonal
... selected element no.169
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5412957325 14.7294061475
2 0.7721622964 21.0116049189
3 0.8312178326 22.6185878041
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.882259148396287
@@ 5 2 -198.651392584499320
@@ 5 3 -198.592337048302397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5850 %
Double Excitation Contribution : 3.4150 %
||T1||/||T2|| : 5.3181
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 | | -0.256102 |
| 3 7 | 1 1 | 184 | | -0.256102 |
| 5 1 | 1 3 | 57 | | 0.892385 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.079156 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.039148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3007 %
Double Excitation Contribution : 5.6993 %
||T1||/||T2|| : 4.0677
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 | | -0.684748 |
| 3 7 | 1 1 | 184 | | 0.684748 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.102063 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.102063 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.071553 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.071553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1654 %
Double Excitation Contribution : 6.8346 %
||T1||/||T2|| : 3.6921
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 | | 0.599249 |
| 3 7 | 1 1 | 184 | | 0.599249 |
| 5 1 | 1 3 | 57 | | 0.298242 |
| 5 1 | 2 3 | 58 | | 0.283356 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.110081 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.110081 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.067231 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.055501 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.055501 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.067231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193044
Printed all double excitations greater than 0.052286
*******************************************************************************
--------------------------
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.184
Start vector guessed from diagonal
... selected element no.169
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2575346127 7.0078732940
2 0.7380980691 20.0846701438
3 0.7593174418 20.6620786458
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.166020268150447
@@ 5 2 -198.685456811734184
@@ 5 3 -198.664237439079699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5001 %
Double Excitation Contribution (+/-): 0.1299 % / 0.3701 %
||T1||/||T2|| : 14.1080
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 | | 0.974848 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.014770 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1529 %
Double Excitation Contribution (+/-): 0.7978 % / 1.0493 %
||T1||/||T2|| : 7.2896
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 | | 0.685691 |
| 3 7 | 1 1 | 184 | | 0.685691 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.048870 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.048870 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.043591 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.043591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8948 %
Double Excitation Contribution (+/-): 0.7919 % / 1.3133 %
||T1||/||T2|| : 6.8192
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 | | 0.695066 |
| 3 7 | 1 1 | 184 | | -0.695066 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.050447 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | -0.050447 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.029319 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.029319 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.046731 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | 0.046731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029019
*******************************************************************************
--------------------------
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.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2909026012 7.9158624481
2 0.6666113109 18.1394165003
3 0.8543400017 23.2477740330
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.132652279698704
@@ 6 2 -198.756943569940660
@@ 6 3 -198.569214879138116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9004 %
Double Excitation Contribution : 6.0996 %
||T1||/||T2|| : 3.9236
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 | | 0.955993 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.057670 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.174763 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.055043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193804
Printed all double excitations greater than 0.049395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0731 %
Double Excitation Contribution : 5.9269 %
||T1||/||T2|| : 3.9840
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 | | 0.960617 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.051542 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.141546 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.059701 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.049740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9142 %
Double Excitation Contribution : 5.0858 %
||T1||/||T2|| : 4.3200
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 | | 0.641694 |
| 5 2 | 2 1 | 47 | | 0.721701 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.058191 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.054009 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.083853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045104
*******************************************************************************
--------------------------
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.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2565160869 6.9801577954
2 0.6541820006 17.8011977619
3 0.8447242122 22.9861150901
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.167038794014644
@@ 6 2 -198.769372880254025
@@ 6 3 -198.578830668648578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4898 %
Double Excitation Contribution (+/-): 0.3027 % / 1.2075 %
||T1||/||T2|| : 8.0758
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 | | 0.976323 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.026707 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.071222 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.027239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7979 %
Double Excitation Contribution (+/-): 0.8392 % / 1.3629 %
||T1||/||T2|| : 6.6642
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 | | 0.976469 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.069803 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.065139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8985 %
Double Excitation Contribution (+/-): 0.7526 % / 1.3489 %
||T1||/||T2|| : 6.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.609322 |
| 5 2 | 2 1 | 47 | | 0.765821 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.054009 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.049150 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.031972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028993
*******************************************************************************
--------------------------
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.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2909026012 7.9158624481
2 0.6666113109 18.1394165003
3 0.8543400017 23.2477740330
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.132652279698704
@@ 7 2 -198.756943569940660
@@ 7 3 -198.569214879138116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9004 %
Double Excitation Contribution : 6.0996 %
||T1||/||T2|| : 3.9236
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 | | 0.955993 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.057670 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.174763 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.055043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193804
Printed all double excitations greater than 0.049395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0731 %
Double Excitation Contribution : 5.9269 %
||T1||/||T2|| : 3.9840
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 | | 0.960617 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.051542 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.141546 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.059701 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.049740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9142 %
Double Excitation Contribution : 5.0858 %
||T1||/||T2|| : 4.3200
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 | | 0.641694 |
| 5 3 | 2 1 | 55 | | 0.721701 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.058191 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.054009 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.083853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045104
*******************************************************************************
--------------------------
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.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2565160869 6.9801577954
2 0.6541820006 17.8011977619
3 0.8447242122 22.9861150901
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.167038794014644
@@ 7 2 -198.769372880253997
@@ 7 3 -198.578830668648607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4898 %
Double Excitation Contribution (+/-): 0.3027 % / 1.2075 %
||T1||/||T2|| : 8.0758
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 | | 0.976323 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.026707 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.071222 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.027239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7979 %
Double Excitation Contribution (+/-): 0.8392 % / 1.3629 %
||T1||/||T2|| : 6.6642
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 | | 0.976469 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.069803 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.065139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8985 %
Double Excitation Contribution (+/-): 0.7526 % / 1.3489 %
||T1||/||T2|| : 6.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.609322 |
| 5 3 | 2 1 | 55 | | 0.765821 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.054009 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.049150 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.031972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028993
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7721625782 21.0116125889
2 0.7738065661 21.0563477734
3 1.0127134497 27.5573347751
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.651392302633411
@@ 8 2 -198.649748314802622
@@ 8 3 -198.410841431142444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3008 %
Double Excitation Contribution : 5.6992 %
||T1||/||T2|| : 4.0677
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 | | 0.684742 |
| 3 6 | 1 1 | 71 | | 0.684755 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.102064 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.102062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4659 %
Double Excitation Contribution : 5.5341 %
||T1||/||T2|| : 4.1316
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 | | 0.685144 |
| 3 6 | 1 1 | 71 | | -0.685131 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.102111 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.102113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194387
Printed all double excitations greater than 0.047049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5575 %
Double Excitation Contribution : 7.4425 %
||T1||/||T2|| : 3.5265
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 | | 0.678823 |
| 7 2 | 1 1 | 25 | | 0.679217 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.127469 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.127385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.192414
Printed all double excitations greater than 0.054562
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7593192027 20.6621265631
2 0.7739710200 21.0608227933
3 1.0047007967 27.3392993941
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.664235678150533
@@ 8 2 -198.649583860839357
@@ 8 3 -198.418854084201058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8948 %
Double Excitation Contribution (+/-): 0.7919 % / 1.3133 %
||T1||/||T2|| : 6.8193
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 | | 0.695101 |
| 3 6 | 1 1 | 71 | | 0.695031 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.050443 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.050449 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.046727 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.046733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7084 %
Double Excitation Contribution (+/-): 0.8554 % / 1.4363 %
||T1||/||T2|| : 6.5297
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 | | -0.696774 |
| 3 6 | 1 1 | 71 | | 0.696831 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.051930 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.051927 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.048134 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.048131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8466 %
Double Excitation Contribution (+/-): 1.2346 % / 1.9188 %
||T1||/||T2|| : 5.5418
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 | | 0.693517 |
| 7 2 | 1 1 | 25 | | 0.693572 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.059507 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.065351 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.059500 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.065344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035516
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 : -199.4235548808670160
Iter. 1: Coupled cluster CCSD energy : -199.4014748440438609
Iter. 2: Coupled cluster CCSD energy : -199.4110123660862257
Iter. 3: Coupled cluster CCSD energy : -199.4142926018053572
Iter. 4: Coupled cluster CCSD energy : -199.4144954574515509
Iter. 5: Coupled cluster CCSD energy : -199.4145562146387931
Iter. 6: Coupled cluster CCSD energy : -199.4145485364380477
Iter. 7: Coupled cluster CCSD energy : -199.4145401950095504
Iter. 8: Coupled cluster CCSD energy : -199.4145379940821385
Iter. 9: Coupled cluster CCSD energy : -199.4145366771555246
Iter. 10: Coupled cluster CCSD energy : -199.4145365405694861
Iter. 11: Coupled cluster CCSD energy : -199.4145363337903518
Iter. 12: Coupled cluster CCSD energy : -199.4145363425271000
CCSD energy converged to within 0.10D-07 is -199.414536342527
Final 2-norm of the CC vector function: 5.26071410D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7661907968
Total RSTAR energy: -199.4235548809
Total CCSD energy: -199.4145363425
+--------------------------------------------+
! 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 0.5069194715 13.7939805034
2 0.5132714524 13.9668266944
3 0.8706491595 23.6915687900
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.907616870992541
@@ 1 2 -198.901264890159865
@@ 1 3 -198.543887183072769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2667 %
Double Excitation Contribution : 99.7333 %
||T1||/||T2|| : 0.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.018879 |
| 3 3 | 1 1 | 97 | | 0.018879 |
| 6 6 | 1 1 | 168 | | -0.028684 |
| 7 7 | 1 1 | 183 | | 0.028684 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.585435 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.585435 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.328390 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.328390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.010329
Printed all double excitations greater than 0.199733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5675 %
Double Excitation Contribution : 99.4325 %
||T1||/||T2|| : 0.0755
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 | | 0.019899 |
| 3 3 | 1 1 | 97 | | 0.019899 |
| 5 5 | 1 2 | 140 | | -0.052531 |
| 6 6 | 1 1 | 168 | | 0.029178 |
| 7 7 | 1 1 | 183 | | 0.029178 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.577233 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.577233 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.339803 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.339803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.015067
Printed all double excitations greater than 0.199432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8363 %
Double Excitation Contribution : 25.1637 %
||T1||/||T2|| : 1.7245
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 | | 0.546802 |
| 5 5 | 1 2 | 140 | | 0.634371 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | 0.111326 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.372983 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.178576 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.112357 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.112357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.173016
Printed all double excitations greater than 0.100327
--------------------------
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 0.8259979953 22.4765488070
2 0.8580289548 23.3481555512
3 0.8679004005 23.6167712538
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.588538347219583
@@ 1 2 -198.556507387770552
@@ 1 3 -198.546635942034754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7041 %
Double Excitation Contribution (+/-): 0.3802 % / 0.9157 %
||T1||/||T2|| : 8.7274
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 | | -0.209954 |
| 2 2 | 1 1 | 82 | | 0.486703 |
| 3 3 | 1 1 | 97 | | 0.486703 |
| 5 5 | 1 2 | 140 | | -0.277760 |
| 6 6 | 1 1 | 168 | | -0.430242 |
| 7 7 | 1 1 | 183 | | -0.430242 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.037816 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.037816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4492 %
Double Excitation Contribution (+/-): 0.2511 % / 1.2997 %
||T1||/||T2|| : 7.9677
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 | | 0.776158 |
| 5 5 | 1 2 | 140 | | -0.585659 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.045925 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.042944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6035 %
Double Excitation Contribution (+/-): 0.3007 % / 1.0958 %
||T1||/||T2|| : 8.4028
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 | | 0.538643 |
| 3 3 | 1 1 | 97 | | -0.538643 |
| 6 6 | 1 1 | 168 | | -0.445777 |
| 7 7 | 1 1 | 183 | | 0.445777 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.037439 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.037439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023635
*******************************************************************************
--------------------------
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 0.1638956883 4.4598285451
2 0.7608243937 20.7030848934
3 0.8173926997 22.2423868008
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.250640654212702
@@ 2 2 -198.653711948824565
@@ 2 3 -198.597143642871202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3800 %
Double Excitation Contribution : 6.6200 %
||T1||/||T2|| : 3.7557
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 | | 0.951494 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.196153 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.054803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193267
Printed all double excitations greater than 0.051459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9234 %
Double Excitation Contribution : 5.0766 %
||T1||/||T2|| : 4.3241
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 | | 0.288922 |
| 5 6 | 2 1 | 112 | | 0.915258 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.099978 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.053341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5826 %
Double Excitation Contribution : 8.4174 %
||T1||/||T2|| : 3.2985
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 | | 0.908007 |
| 5 6 | 2 1 | 112 | | -0.261402 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.070924 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.074773 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.192471 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.061787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191398
Printed all double excitations greater than 0.058025
*******************************************************************************
--------------------------
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 0.1190889197 3.2405743489
2 0.7380583980 20.0835906368
3 0.8045163394 21.8920032142
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.295447422835053
@@ 2 2 -198.676477944549077
@@ 2 3 -198.610020003140335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.2020 % / 1.3256 %
||T1||/||T2|| : 8.0287
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 | | 0.973887 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.029010 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.077611 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.025475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4217 %
Double Excitation Contribution (+/-): 0.3740 % / 1.2043 %
||T1||/||T2|| : 7.8969
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 | | 0.475094 |
| 5 6 | 2 1 | 112 | | 0.849397 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.030767 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036600 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.046978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8856 %
Double Excitation Contribution (+/-): 0.8224 % / 2.2920 %
||T1||/||T2|| : 5.5775
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 | | 0.840834 |
| 1 2 | 2 1 | 47 | | -0.205997 |
| 5 6 | 2 1 | 112 | | -0.454633 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.059894 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.038759 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.037011 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.043857 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.098368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035295
*******************************************************************************
--------------------------
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 0.1638956883 4.4598285451
2 0.7608243937 20.7030848934
3 0.8173926997 22.2423868008
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.250640654212731
@@ 3 2 -198.653711948824565
@@ 3 3 -198.597143642871231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3800 %
Double Excitation Contribution : 6.6200 %
||T1||/||T2|| : 3.7557
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 | | 0.951494 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.196153 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.054803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193267
Printed all double excitations greater than 0.051459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9234 %
Double Excitation Contribution : 5.0766 %
||T1||/||T2|| : 4.3241
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 | | 0.288922 |
| 5 7 | 2 1 | 120 | | 0.915258 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.099978 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.053341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5826 %
Double Excitation Contribution : 8.4174 %
||T1||/||T2|| : 3.2985
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 | | 0.908007 |
| 5 7 | 2 1 | 120 | | -0.261402 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.070924 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.074773 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.192471 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.061787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191398
Printed all double excitations greater than 0.058025
*******************************************************************************
--------------------------
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 0.1190889197 3.2405743489
2 0.7380583980 20.0835906368
3 0.8045163394 21.8920032142
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.295447422835053
@@ 3 2 -198.676477944549077
@@ 3 3 -198.610020003140335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4724 %
Double Excitation Contribution (+/-): 0.2020 % / 1.3256 %
||T1||/||T2|| : 8.0287
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 | | 0.973887 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.077611 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.025475 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.029010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4217 %
Double Excitation Contribution (+/-): 0.3740 % / 1.2043 %
||T1||/||T2|| : 7.8969
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 | | 0.475094 |
| 5 7 | 2 1 | 120 | | 0.849397 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.030767 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036600 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.046978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8856 %
Double Excitation Contribution (+/-): 0.8224 % / 2.2920 %
||T1||/||T2|| : 5.5775
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 | | 0.840834 |
| 1 3 | 2 1 | 55 | | -0.205997 |
| 5 7 | 2 1 | 120 | | -0.454633 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.059894 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.038759 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.037011 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.043857 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.098368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035295
*******************************************************************************
--------------------------
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 0.5069182946 13.7939484780
2 0.8922954171 24.2805934232
3 0.8933063941 24.3081035065
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.907618047905288
@@ 4 2 -198.522240925437131
@@ 4 3 -198.521229948449360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1402 %
Double Excitation Contribution : 99.8598 %
||T1||/||T2|| : 0.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.013689 |
| 3 2 | 1 1 | 25 | | -0.013689 |
| 6 7 | 1 1 | 86 | | -0.020800 |
| 7 6 | 1 1 | 71 | | -0.020800 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.848977 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.476241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.007490
Printed all double excitations greater than 0.199860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6720 %
Double Excitation Contribution : 5.3280 %
||T1||/||T2|| : 4.2153
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 | | 0.536636 |
| 3 2 | 1 1 | 25 | | 0.536636 |
| 6 7 | 1 1 | 86 | | -0.427972 |
| 7 6 | 1 1 | 71 | | -0.427972 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.057693 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.074687 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.074687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5215 %
Double Excitation Contribution : 4.4785 %
||T1||/||T2|| : 4.6183
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 | | -0.531840 |
| 3 2 | 1 1 | 25 | | 0.531839 |
| 6 7 | 1 1 | 86 | | 0.438197 |
| 7 6 | 1 1 | 71 | | -0.438197 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.073763 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.073763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042325
*******************************************************************************
--------------------------
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 0.4954020197 13.4805746953
2 0.8678987478 23.6167262811
3 0.8904496990 24.2303688793
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.919134322871031
@@ 4 2 -198.546637594751161
@@ 4 3 -198.524086643521770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5236 %
Double Excitation Contribution (+/-): 0.1238 % / 99.3526 %
||T1||/||T2|| : 0.0725
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 | | 0.023452 |
| 3 2 | 1 1 | 25 | | -0.023452 |
| 6 7 | 1 1 | 86 | | 0.041704 |
| 7 6 | 1 1 | 71 | | -0.041704 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.869206 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.431505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.014472
Printed all double excitations greater than 0.199476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6034 %
Double Excitation Contribution (+/-): 0.3012 % / 1.0955 %
||T1||/||T2|| : 8.4025
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 | | 0.538655 |
| 3 2 | 1 1 | 25 | | 0.538654 |
| 6 7 | 1 1 | 86 | | -0.445762 |
| 7 6 | 1 1 | 71 | | -0.445764 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.037414 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.037414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8814 %
Double Excitation Contribution (+/-): 0.2839 % / 1.8347 %
||T1||/||T2|| : 6.7971
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 | | -0.543772 |
| 3 2 | 1 1 | 25 | | 0.543770 |
| 6 7 | 1 1 | 86 | | 0.436813 |
| 7 6 | 1 1 | 71 | | -0.436809 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.029790 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.067566 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.037361 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.037361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029111
*******************************************************************************
--------------------------
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 0.5388743846 14.6635179215
2 0.7888011763 21.4643718748
3 0.8598544380 23.3978294762
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.875661957880823
@@ 5 2 -198.625735166181499
@@ 5 3 -198.554681904559033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1547 %
Double Excitation Contribution : 4.8453 %
||T1||/||T2|| : 4.4316
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 | | -0.245769 |
| 3 7 | 1 1 | 184 | | -0.245769 |
| 5 1 | 1 3 | 57 | | 0.888178 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.108912 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.060306 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.060306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9251 %
Double Excitation Contribution : 5.0749 %
||T1||/||T2|| : 4.3249
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 | | -0.683633 |
| 3 7 | 1 1 | 184 | | 0.683633 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.091306 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.091306 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061403 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.061403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194859
Printed all double excitations greater than 0.045055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6214 %
Double Excitation Contribution : 6.3786 %
||T1||/||T2|| : 3.8311
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 | | 0.589346 |
| 3 7 | 1 1 | 184 | | 0.589346 |
| 5 1 | 1 3 | 57 | | 0.275462 |
| 5 1 | 2 3 | 58 | | 0.359739 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.095082 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.095082 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.065450 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.059461 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.052880 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193516
Printed all double excitations greater than 0.050512
*******************************************************************************
--------------------------
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 0.2417462901 6.5782511818
2 0.5437802135 14.7970123161
3 0.5457942041 14.8518157863
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.172790052405418
@@ 5 2 -198.870756128998465
@@ 5 3 -198.868742138466899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4427 %
Double Excitation Contribution (+/-): 0.1177 % / 0.4397 %
||T1||/||T2|| : 13.3578
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 | | 0.973823 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003259 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008112 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009739 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004272 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010928 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005564 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003972 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007880 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003374 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007880 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003374 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003011 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003244 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.007798 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004947 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011025 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003172 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003107 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003107 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.011637 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003897 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003600 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.004979 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003180 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.004979 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003180 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.008790 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004387 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009162 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003075 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003075 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010569 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003579 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005747 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004411 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005024 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003158 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006659 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004321 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003218 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003658 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004163 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005270 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003288 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003009 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004831 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003326 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003888 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003009 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004831 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003326 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003888 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003218 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003658 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004163 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005270 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003288 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003058 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003697 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003700 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003014 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004322 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.005359 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003951 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003054 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003263 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003186 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004201 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003951 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003054 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003263 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003186 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004201 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.004026 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004832 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.002995 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004081 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004248 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005768 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003399 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004494 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003944 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006019 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009107 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004081 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004248 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005768 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.002995 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003399 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004494 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006019 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009107 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003944 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006877 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004120 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004245 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003642 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.008607 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003046 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003517 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.003812 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004991 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003480 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004129 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005614 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003356 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006877 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004120 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004245 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003642 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.008607 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003046 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003517 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.003812 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004991 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003480 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004129 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005614 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0938 %
Double Excitation Contribution (+/-): 0.1185 % / 98.7877 %
||T1||/||T2|| : 0.1052
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 | | -0.067599 |
| 3 7 | 1 1 | 184 | | 0.067599 |
| 6 2 | 1 1 | 85 | | -0.023810 |
| 7 3 | 1 1 | 100 | | 0.023810 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.686207 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.686207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.020917
Printed all double excitations greater than 0.198903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4066 %
Double Excitation Contribution (+/-): 0.1140 % / 98.4794 %
||T1||/||T2|| : 0.1194
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 | | -0.072837 |
| 3 7 | 1 1 | 184 | | -0.072837 |
| 5 1 | 1 2 | 29 | | 0.025790 |
| 5 1 | 1 3 | 57 | | 0.032932 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.685024 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.685024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.023720
Printed all double excitations greater than 0.198588
*******************************************************************************
--------------------------
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 0.2749188807 7.4809232890
2 0.6858800678 18.6637460472
3 0.8128702912 22.1193258075
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.139617461837389
@@ 6 2 -198.728656274713359
@@ 6 3 -198.601666051298366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3478 %
Double Excitation Contribution : 11.6522 %
||T1||/||T2|| : 2.7536
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 | | 0.925922 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.070054 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.285355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.187987
Printed all double excitations greater than 0.068271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7995 %
Double Excitation Contribution : 5.2005 %
||T1||/||T2|| : 4.2695
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 | | 0.958429 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.047299 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.124109 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.046861 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.047297 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.049886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7651 %
Double Excitation Contribution : 80.2349 %
||T1||/||T2|| : 0.4963
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 | | -0.316412 |
| 5 2 | 1 1 | 46 | | 0.249354 |
| 5 2 | 2 1 | 47 | | -0.162611 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.842010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.088916
Printed all double excitations greater than 0.179148
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2491168756 6.7788150152
2 0.6699634681 18.2306333370
3 0.7448378947 20.2680701281
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.165419466925499
@@ 6 2 -198.744572874431782
@@ 6 3 -198.669698447780348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7609 %
Double Excitation Contribution (+/-): 0.1724 % / 2.0667 %
||T1||/||T2|| : 6.6076
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 | | 0.971188 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.032753 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.112641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197748
Printed all double excitations greater than 0.029927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2237 %
Double Excitation Contribution (+/-): 0.4722 % / 1.3041 %
||T1||/||T2|| : 7.4361
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 | | 0.968400 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.062092 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.031757 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.046935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2053 %
Double Excitation Contribution (+/-): 2.5979 % / 69.1968 %
||T1||/||T2|| : 0.6268
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 | | -0.356207 |
| 1 6 | 6 1 | 117 | | -0.114530 |
| 5 2 | 1 1 | 46 | | 0.333292 |
| 5 2 | 2 1 | 47 | | -0.126427 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.781916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.106217
Printed all double excitations greater than 0.169464
*******************************************************************************
--------------------------
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 0.2749188807 7.4809232890
2 0.6858800678 18.6637460472
3 0.8128702912 22.1193258075
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.139617461837418
@@ 7 2 -198.728656274713359
@@ 7 3 -198.601666051298366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3478 %
Double Excitation Contribution : 11.6522 %
||T1||/||T2|| : 2.7536
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 | | 0.925922 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.070054 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.285355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.187987
Printed all double excitations greater than 0.068271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7995 %
Double Excitation Contribution : 5.2005 %
||T1||/||T2|| : 4.2695
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 | | 0.958429 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.047299 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.124109 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.046861 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.047297 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.049886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7651 %
Double Excitation Contribution : 80.2349 %
||T1||/||T2|| : 0.4963
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 | | -0.316412 |
| 5 3 | 1 1 | 54 | | 0.249354 |
| 5 3 | 2 1 | 55 | | -0.162611 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.842010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.088916
Printed all double excitations greater than 0.179148
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2491168756 6.7788150152
2 0.6699634681 18.2306333370
3 0.7448378947 20.2680701281
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.165419466925528
@@ 7 2 -198.744572874431782
@@ 7 3 -198.669698447780348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7609 %
Double Excitation Contribution (+/-): 0.1724 % / 2.0667 %
||T1||/||T2|| : 6.6076
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 | | 0.971188 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.032753 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.112641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197748
Printed all double excitations greater than 0.029927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2237 %
Double Excitation Contribution (+/-): 0.4722 % / 1.3041 %
||T1||/||T2|| : 7.4361
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 | | 0.968400 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.062092 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.031757 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.046935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2053 %
Double Excitation Contribution (+/-): 2.5979 % / 69.1968 %
||T1||/||T2|| : 0.6268
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 | | -0.356207 |
| 1 7 | 6 1 | 125 | | -0.114530 |
| 5 3 | 1 1 | 54 | | 0.333292 |
| 5 3 | 2 1 | 55 | | -0.126427 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.781916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.106217
Printed all double excitations greater than 0.169464
*******************************************************************************
--------------------------
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 0.5411744432 14.7261056985
2 0.7888014453 21.4643791943
3 0.7912676498 21.5314880309
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.873361899328785
@@ 8 2 -198.625734897195315
@@ 8 3 -198.623268692754920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2565 %
Double Excitation Contribution : 99.7435 %
||T1||/||T2|| : 0.0507
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 | | -0.032315 |
| 3 6 | 1 1 | 71 | | 0.032315 |
| 6 3 | 1 1 | 40 | | -0.012505 |
| 7 2 | 1 1 | 25 | | 0.012505 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.689425 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.689425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.010129
Printed all double excitations greater than 0.199743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9251 %
Double Excitation Contribution : 5.0749 %
||T1||/||T2|| : 4.3249
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 | | 0.683634 |
| 3 6 | 1 1 | 71 | | 0.683633 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091300 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194859
Printed all double excitations greater than 0.045055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1164 %
Double Excitation Contribution : 4.8836 %
||T1||/||T2|| : 4.4133
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 | | 0.683923 |
| 3 6 | 1 1 | 71 | | -0.683923 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.091673 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044198
*******************************************************************************
--------------------------
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 0.5437798437 14.7970022535
2 0.7740482810 21.0629251722
3 0.7899934296 21.4968147358
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.870756498793867
@@ 8 2 -198.640488061497592
@@ 8 3 -198.624542912943042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0937 %
Double Excitation Contribution (+/-): 0.1185 % / 98.7879 %
||T1||/||T2|| : 0.1052
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 | | -0.067597 |
| 3 6 | 1 1 | 71 | | -0.067597 |
| 6 3 | 1 1 | 40 | | -0.023808 |
| 7 2 | 1 1 | 25 | | -0.023808 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.686209 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.686209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.020916
Printed all double excitations greater than 0.198903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3695 %
Double Excitation Contribution (+/-): 0.4414 % / 1.1891 %
||T1||/||T2|| : 7.7673
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 | | 0.691347 |
| 3 6 | 1 1 | 71 | | 0.691347 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046129 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.046129 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.034003 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.034003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2046 %
Double Excitation Contribution (+/-): 0.4679 % / 1.3275 %
||T1||/||T2|| : 7.3958
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 | | -0.694764 |
| 3 6 | 1 1 | 71 | | 0.694764 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046458 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.046458 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.033953 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.033953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026799
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 : -199.4145363425271000
Iter. 1: Coupled cluster CC3 energy : -199.4378066813157204
Iter. 2: Coupled cluster CC3 energy : -199.4361534873102642
Iter. 3: Coupled cluster CC3 energy : -199.4375588306225211
Iter. 4: Coupled cluster CC3 energy : -199.4377039750459346
Iter. 5: Coupled cluster CC3 energy : -199.4376793548955504
Iter. 6: Coupled cluster CC3 energy : -199.4376782291280961
Iter. 7: Coupled cluster CC3 energy : -199.4376821012818937
Iter. 8: Coupled cluster CC3 energy : -199.4376778857246677
Iter. 9: Coupled cluster CC3 energy : -199.4376788191672745
Iter. 10: Coupled cluster CC3 energy : -199.4376784473916473
Iter. 11: Coupled cluster CC3 energy : -199.4376786770459660
Iter. 12: Coupled cluster CC3 energy : -199.4376786805317465
CC3 energy converged to within 0.10D-07 is -199.437678680532
Final 2-norm of the CC vector function: 6.99340336D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7661907968
Total RSTAR energy: -199.4145363425
Total CC3 energy: -199.4376786805
+--------------------------------------------+
! 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= 0.870649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3318595100 9.0303566295
2 0.3443437776 9.3700708329
3 0.7501509222 20.4126449596
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.105819170562995
@@ 1 2 -199.093334902921015
@@ 1 3 -198.687527758324336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1163 %
Double Excitation Contribution : 99.8837 %
||T1||/||T2|| : 0.0341
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 | | -0.010805 |
| 3 3 | 1 1 | 97 | | 0.010805 |
| 6 6 | 1 1 | 168 | | -0.018360 |
| 6 6 | 2 1 | 169 | | -0.007221 |
| 7 7 | 1 1 | 183 | | 0.018360 |
| 7 7 | 2 1 | 184 | | 0.007221 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.608228 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.608228 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.283720 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.283720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.006819
Printed all double excitations greater than 0.199884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2916 %
Double Excitation Contribution : 99.7084 %
||T1||/||T2|| : 0.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.012473 |
| 3 3 | 1 1 | 97 | | 0.012473 |
| 5 5 | 1 2 | 140 | | -0.039789 |
| 6 6 | 1 1 | 168 | | 0.018656 |
| 7 7 | 1 1 | 183 | | 0.018656 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.591455 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.591455 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.313709 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.313709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.010800
Printed all double excitations greater than 0.199708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2588 %
Double Excitation Contribution : 74.7412 %
||T1||/||T2|| : 0.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.476744 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.586424 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.177894 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.351572 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.351572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.100516
Printed all double excitations greater than 0.172906
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= 0.750151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335770 9.136765
2 0.347947 9.468110
3 0.754743 20.537605
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= 0.754743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335625 9.132809
2 0.347814 9.464512
3 0.754575 20.533040
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= 0.754575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335630 9.132947
2 0.347819 9.464640
3 0.754580 20.533168
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.683098604960946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1190 %
Double Excitation Contribution : 99.8810 %
||T1||/||T2|| : 0.0345
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 | | -0.010992 |
| 3 3 | 1 1 | 97 | | 0.010992 |
| 6 6 | 1 1 | 168 | | -0.018608 |
| 6 6 | 2 1 | 169 | | -0.007230 |
| 7 7 | 1 1 | 183 | | 0.018608 |
| 7 7 | 2 1 | 184 | | 0.007230 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.606785 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.606785 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.286190 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.286190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.006899
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2941 %
Double Excitation Contribution : 99.7059 %
||T1||/||T2|| : 0.0543
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 | | 0.012642 |
| 3 3 | 1 1 | 97 | | 0.012642 |
| 5 5 | 1 2 | 140 | | -0.039775 |
| 6 6 | 1 1 | 168 | | 0.018882 |
| 7 7 | 1 1 | 183 | | 0.018882 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.590423 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.590423 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.315227 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.315227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.010846
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1682 %
Double Excitation Contribution : 73.8318 %
||T1||/||T2|| : 0.5953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.485081 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.592164 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.180960 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.341616 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.341616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.102310
Printed all double excitations greater than 0.171851
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= 0.347819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347286 9.450120
2 0.358660 9.759648
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= 0.358660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346999 9.442331
2 0.358394 9.752396
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= 0.358394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347006 9.442515
2 0.358400 9.752569
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.079278371818390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1270 %
Double Excitation Contribution : 99.8730 %
||T1||/||T2|| : 0.0357
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 | | -0.011533 |
| 3 3 | 1 1 | 97 | | 0.011533 |
| 6 6 | 1 1 | 168 | | -0.019304 |
| 6 6 | 2 1 | 169 | | -0.007260 |
| 7 7 | 1 1 | 183 | | 0.019304 |
| 7 7 | 2 1 | 184 | | 0.007260 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.602935 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.602935 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.292687 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.292687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.007127
Printed all double excitations greater than 0.199873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3025 %
Double Excitation Contribution : 99.6975 %
||T1||/||T2|| : 0.0551
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 | | 0.013124 |
| 3 3 | 1 1 | 97 | | 0.013124 |
| 5 5 | 1 2 | 140 | | -0.039860 |
| 6 6 | 1 1 | 168 | | 0.019539 |
| 7 7 | 1 1 | 183 | | 0.019539 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.587629 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587629 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.319303 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.319303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.011001
Printed all double excitations greater than 0.199697
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347306 9.450678
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347298 9.450471
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.090380235032228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1272 %
Double Excitation Contribution : 99.8728 %
||T1||/||T2|| : 0.0357
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 | | -0.011539 |
| 3 3 | 1 1 | 97 | | 0.011539 |
| 6 6 | 1 1 | 168 | | -0.019324 |
| 6 6 | 2 1 | 169 | | -0.007260 |
| 7 7 | 1 1 | 183 | | 0.019324 |
| 7 7 | 2 1 | 184 | | 0.007260 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.602850 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.602850 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.292818 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.292818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.007132
Printed all double excitations greater than 0.199873
--------------------------
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= 0.867900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8253402761 22.4586513570
2 0.8529269964 23.2093242019
3 0.8664134986 23.5763105941
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.612338404428328
@@ 1 2 -198.584751684140372
@@ 1 3 -198.571265181969608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9370 %
Double Excitation Contribution (+/-): 0.5445 % / 1.5185 %
||T1||/||T2|| : 6.8900
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 | | -0.205308 |
| 2 2 | 1 1 | 82 | | 0.488755 |
| 3 3 | 1 1 | 97 | | 0.488755 |
| 5 5 | 1 2 | 140 | | -0.311676 |
| 6 6 | 1 1 | 168 | | -0.412817 |
| 7 7 | 1 1 | 183 | | -0.412817 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.031104 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.031104 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.052283 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.052283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0063 %
Double Excitation Contribution (+/-): 0.5477 % / 2.4459 %
||T1||/||T2|| : 5.6924
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 | | 0.750631 |
| 5 5 | 1 2 | 140 | | -0.602880 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.047846 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.047846 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.055810 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.050141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196984
Printed all double excitations greater than 0.034604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7479 %
Double Excitation Contribution (+/-): 0.4050 % / 1.8472 %
||T1||/||T2|| : 6.5880
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 | | 0.553366 |
| 3 3 | 1 1 | 97 | | -0.553366 |
| 6 6 | 1 1 | 168 | | -0.422285 |
| 7 7 | 1 1 | 183 | | 0.422285 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.033910 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.033910 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.053782 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.053782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030014
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= 0.866413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825337 22.458551
2 0.852928 23.209356
3 0.866409 23.576183
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.571269883261067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9370 %
Double Excitation Contribution (+/-): 0.5445 % / 1.5185 %
||T1||/||T2|| : 6.8900
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 | | -0.205316 |
| 2 2 | 1 1 | 82 | | 0.488756 |
| 3 3 | 1 1 | 97 | | 0.488756 |
| 5 5 | 1 2 | 140 | | -0.311670 |
| 6 6 | 1 1 | 168 | | -0.412817 |
| 7 7 | 1 1 | 183 | | -0.412817 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.031104 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.031104 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.052283 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.052283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0063 %
Double Excitation Contribution (+/-): 0.5477 % / 2.4459 %
||T1||/||T2|| : 5.6924
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 | | 0.750630 |
| 5 5 | 1 2 | 140 | | -0.602882 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.047846 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.047846 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.055811 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.050141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196984
Printed all double excitations greater than 0.034604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7479 %
Double Excitation Contribution (+/-): 0.4050 % / 1.8472 %
||T1||/||T2|| : 6.5880
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 | | 0.553366 |
| 3 3 | 1 1 | 97 | | -0.553366 |
| 6 6 | 1 1 | 168 | | -0.422285 |
| 7 7 | 1 1 | 183 | | 0.422285 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.033910 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.033910 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.053782 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.053782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030014
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= 0.852928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825336 22.458545
2 0.852977 23.210674
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.584702079969958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9396 %
Double Excitation Contribution (+/-): 0.5438 % / 1.5167 %
||T1||/||T2|| : 6.8945
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 | | -0.205496 |
| 2 2 | 1 1 | 82 | | 0.488787 |
| 3 3 | 1 1 | 97 | | 0.488787 |
| 5 5 | 1 2 | 140 | | -0.311499 |
| 6 6 | 1 1 | 168 | | -0.412819 |
| 7 7 | 1 1 | 183 | | -0.412819 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.031088 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.031088 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.052240 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.052240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0088 %
Double Excitation Contribution (+/-): 0.5472 % / 2.4440 %
||T1||/||T2|| : 5.6949
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 | | 0.750609 |
| 5 5 | 1 2 | 140 | | -0.602946 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.047814 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.047814 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.055798 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.050117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196986
Printed all double excitations greater than 0.034590
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825333 22.458458
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.612345509658638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9516 %
Double Excitation Contribution (+/-): 0.5408 % / 1.5076 %
||T1||/||T2|| : 6.9151
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 | | -0.204942 |
| 2 2 | 1 1 | 82 | | 0.488907 |
| 3 3 | 1 1 | 97 | | 0.488907 |
| 5 5 | 1 2 | 140 | | -0.310793 |
| 6 6 | 1 1 | 168 | | -0.413147 |
| 7 7 | 1 1 | 183 | | -0.413147 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.030917 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.030917 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.052082 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.052082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.028625
*******************************************************************************
--------------------------
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= 0.817393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1589710398 4.3258220413
2 0.7570717647 20.6009706635
3 0.7626938051 20.7539541645
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.278707640766214
@@ 2 2 -198.680606915841992
@@ 2 3 -198.674984875456033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5418 %
Double Excitation Contribution : 9.4582 %
||T1||/||T2|| : 3.0940
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 | | 0.936715 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.248505 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.065339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.190307
Printed all double excitations greater than 0.061508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5241 %
Double Excitation Contribution : 20.4759 %
||T1||/||T2|| : 1.9707
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 | | 0.241626 |
| 5 6 | 2 1 | 112 | | 0.849203 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.091330 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.370215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.178353
Printed all double excitations greater than 0.090501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7751 %
Double Excitation Contribution : 87.2249 %
||T1||/||T2|| : 0.3827
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 | | 0.245257 |
| 5 6 | 2 1 | 112 | | 0.230716 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.868104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.071484
Printed all double excitations greater than 0.186789
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= 0.762694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159122 4.329929
2 0.757209 20.604714
3 0.764285 20.797247
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= 0.764285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159118 4.329826
2 0.757206 20.604615
3 0.764238 20.795970
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.673440809353821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5778 %
Double Excitation Contribution : 9.4222 %
||T1||/||T2|| : 3.1005
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 | | 0.936914 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.247909 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.065242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.190345
Printed all double excitations greater than 0.061391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7315 %
Double Excitation Contribution : 15.2685 %
||T1||/||T2|| : 2.3557
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 | | 0.249056 |
| 5 6 | 2 1 | 112 | | 0.876096 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.291800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.184099
Printed all double excitations greater than 0.078150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5623 %
Double Excitation Contribution : 89.4377 %
||T1||/||T2|| : 0.3437
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 | | -0.071779 |
| 5 6 | 1 1 | 111 | | 0.240515 |
| 5 6 | 2 1 | 112 | | 0.184794 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.880966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.064999
Printed all double excitations greater than 0.189143
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= 0.757206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159138 4.330353
2 0.757220 20.605002
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.680458754298712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5824 %
Double Excitation Contribution : 9.4176 %
||T1||/||T2|| : 3.1014
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 | | 0.936940 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.247829 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.065234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.190350
Printed all double excitations greater than 0.061376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2084 %
Double Excitation Contribution : 14.7916 %
||T1||/||T2|| : 2.4001
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 | | 0.249908 |
| 5 6 | 2 1 | 112 | | 0.878428 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.283492 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.079639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.184617
Printed all double excitations greater than 0.076920
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160637 4.371167
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160634 4.371084
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.277044280494096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9186 %
Double Excitation Contribution : 9.0814 %
||T1||/||T2|| : 3.1641
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 | | 0.938794 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.242173 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.064324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.190702
Printed all double excitations greater than 0.060271
*******************************************************************************
--------------------------
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= 0.804516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172573643 3.1907351903
2 0.7051566477 19.1882884687
3 0.7354411485 20.0123716557
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.320421316272558
@@ 2 2 -198.732522032834112
@@ 2 3 -198.702237532028789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9141 %
Double Excitation Contribution (+/-): 0.2284 % / 1.8576 %
||T1||/||T2|| : 6.8513
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 | | 0.970837 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033813 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.098957 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7096 %
Double Excitation Contribution (+/-): 4.2692 % / 81.0212 %
||T1||/||T2|| : 0.4153
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 | | 0.103595 |
| 1 2 | 2 1 | 47 | | -0.151176 |
| 1 2 | 6 1 | 51 | | -0.087574 |
| 5 6 | 1 1 | 111 | | 0.290629 |
| 5 6 | 2 1 | 112 | | 0.085718 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.854764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.076706
Printed all double excitations greater than 0.184706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1336 %
Double Excitation Contribution (+/-): 0.5253 % / 2.3411 %
||T1||/||T2|| : 5.8212
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 | | 0.462634 |
| 5 6 | 2 1 | 112 | | 0.851516 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.047983 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.067748 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.040444 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.037178 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.045784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197113
Printed all double excitations greater than 0.033861
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= 0.735441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117408 3.194840
2 0.707385 19.248924
3 0.735461 20.012906
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.702217877185575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9238 %
Double Excitation Contribution (+/-): 0.2279 % / 1.8483 %
||T1||/||T2|| : 6.8677
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 | | 0.970906 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033708 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.098626 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8192 %
Double Excitation Contribution (+/-): 4.2667 % / 80.9140 %
||T1||/||T2|| : 0.4171
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 | | 0.105641 |
| 1 2 | 2 1 | 47 | | -0.152731 |
| 1 2 | 6 1 | 51 | | -0.087693 |
| 5 6 | 1 1 | 111 | | 0.290416 |
| 5 6 | 2 1 | 112 | | 0.085957 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.853909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.076991
Printed all double excitations greater than 0.184587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0748 %
Double Excitation Contribution (+/-): 0.5228 % / 2.4024 %
||T1||/||T2|| : 5.7607
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 | | 0.462232 |
| 5 6 | 2 1 | 112 | | 0.851686 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.047321 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.072985 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.040729 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036499 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.044639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197053
Printed all double excitations greater than 0.034206
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= 0.707385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117471 3.196561
2 0.708267 19.272931
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= 0.708267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117471 3.196548
2 0.708241 19.272225
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.729437411361175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9275 %
Double Excitation Contribution (+/-): 0.2278 % / 1.8448 %
||T1||/||T2|| : 6.8739
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 | | 0.970932 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033674 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.098498 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8593 %
Double Excitation Contribution (+/-): 4.2658 % / 80.8749 %
||T1||/||T2|| : 0.4178
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 | | 0.106448 |
| 1 2 | 2 1 | 47 | | -0.153381 |
| 1 2 | 6 1 | 51 | | -0.087754 |
| 5 6 | 1 1 | 111 | | 0.290292 |
| 5 6 | 2 1 | 112 | | 0.085888 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.853591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.077096
Printed all double excitations greater than 0.184543
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118663 3.228993
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118663 3.228987
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.319015586844529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9956 %
Double Excitation Contribution (+/-): 0.2244 % / 1.7800 %
||T1||/||T2|| : 6.9922
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 | | 0.971406 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032922 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.096188 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.029765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028315
*******************************************************************************
--------------------------
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= 0.817393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1589710398 4.3258220413
2 0.7570717647 20.6009706635
3 0.7626938051 20.7539541645
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.278707640766214
@@ 3 2 -198.680606915841992
@@ 3 3 -198.674984875456033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5418 %
Double Excitation Contribution : 9.4582 %
||T1||/||T2|| : 3.0940
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 | | 0.936715 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.248505 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.065339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.190307
Printed all double excitations greater than 0.061508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5241 %
Double Excitation Contribution : 20.4759 %
||T1||/||T2|| : 1.9707
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 | | 0.241626 |
| 5 7 | 2 1 | 120 | | 0.849203 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.091330 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.370215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.178353
Printed all double excitations greater than 0.090501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7751 %
Double Excitation Contribution : 87.2249 %
||T1||/||T2|| : 0.3827
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 | | 0.245257 |
| 5 7 | 2 1 | 120 | | 0.230716 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.868104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.071484
Printed all double excitations greater than 0.186789
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= 0.762694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159122 4.329929
2 0.757209 20.604714
3 0.764285 20.797247
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= 0.764285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159118 4.329826
2 0.757206 20.604615
3 0.764238 20.795970
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.673440809353821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5778 %
Double Excitation Contribution : 9.4222 %
||T1||/||T2|| : 3.1005
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 | | 0.936914 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.247909 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.065242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.190345
Printed all double excitations greater than 0.061391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7315 %
Double Excitation Contribution : 15.2685 %
||T1||/||T2|| : 2.3557
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 | | 0.249056 |
| 5 7 | 2 1 | 120 | | 0.876096 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.291800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.184099
Printed all double excitations greater than 0.078150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5623 %
Double Excitation Contribution : 89.4377 %
||T1||/||T2|| : 0.3437
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 | | -0.071779 |
| 5 7 | 1 1 | 119 | | 0.240515 |
| 5 7 | 2 1 | 120 | | 0.184794 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.880966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.064999
Printed all double excitations greater than 0.189143
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= 0.757206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159138 4.330353
2 0.757220 20.605002
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.680458754298712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5824 %
Double Excitation Contribution : 9.4176 %
||T1||/||T2|| : 3.1014
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 | | 0.936940 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.247829 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.065234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.190350
Printed all double excitations greater than 0.061376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2084 %
Double Excitation Contribution : 14.7916 %
||T1||/||T2|| : 2.4001
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 | | 0.249908 |
| 5 7 | 2 1 | 120 | | 0.878428 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.283492 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.079639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.184617
Printed all double excitations greater than 0.076920
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160637 4.371167
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160634 4.371084
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.277044280494096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9186 %
Double Excitation Contribution : 9.0814 %
||T1||/||T2|| : 3.1641
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 | | 0.938794 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.242173 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.064324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.190702
Printed all double excitations greater than 0.060271
*******************************************************************************
--------------------------
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= 0.804516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172573643 3.1907351903
2 0.7051566477 19.1882884687
3 0.7354411485 20.0123716557
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.320421316272558
@@ 3 2 -198.732522032834083
@@ 3 3 -198.702237532028789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9141 %
Double Excitation Contribution (+/-): 0.2284 % / 1.8576 %
||T1||/||T2|| : 6.8513
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 | | 0.970837 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.098957 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030230 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7096 %
Double Excitation Contribution (+/-): 4.2692 % / 81.0212 %
||T1||/||T2|| : 0.4153
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 | | 0.103595 |
| 1 3 | 2 1 | 55 | | -0.151176 |
| 1 3 | 6 1 | 59 | | -0.087574 |
| 5 7 | 1 1 | 119 | | 0.290629 |
| 5 7 | 2 1 | 120 | | 0.085718 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.854764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.076706
Printed all double excitations greater than 0.184706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1336 %
Double Excitation Contribution (+/-): 0.5253 % / 2.3411 %
||T1||/||T2|| : 5.8212
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 | | 0.462634 |
| 5 7 | 2 1 | 120 | | 0.851516 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.047983 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.067748 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.040444 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.037178 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.045784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197113
Printed all double excitations greater than 0.033861
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= 0.735441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117408 3.194840
2 0.707385 19.248924
3 0.735461 20.012906
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.702217877185575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9238 %
Double Excitation Contribution (+/-): 0.2279 % / 1.8483 %
||T1||/||T2|| : 6.8677
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 | | 0.970906 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.098626 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030176 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8192 %
Double Excitation Contribution (+/-): 4.2667 % / 80.9140 %
||T1||/||T2|| : 0.4171
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 | | 0.105641 |
| 1 3 | 2 1 | 55 | | -0.152731 |
| 1 3 | 6 1 | 59 | | -0.087693 |
| 5 7 | 1 1 | 119 | | 0.290416 |
| 5 7 | 2 1 | 120 | | 0.085957 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.853909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.076991
Printed all double excitations greater than 0.184587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0748 %
Double Excitation Contribution (+/-): 0.5228 % / 2.4024 %
||T1||/||T2|| : 5.7607
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 | | 0.462232 |
| 5 7 | 2 1 | 120 | | 0.851686 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.047321 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.072985 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.040729 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036499 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.044639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197053
Printed all double excitations greater than 0.034206
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= 0.707385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117471 3.196561
2 0.708267 19.272931
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= 0.708267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117471 3.196548
2 0.708241 19.272225
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.729437411361175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9275 %
Double Excitation Contribution (+/-): 0.2278 % / 1.8448 %
||T1||/||T2|| : 6.8739
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 | | 0.970932 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.098498 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030157 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8593 %
Double Excitation Contribution (+/-): 4.2658 % / 80.8749 %
||T1||/||T2|| : 0.4178
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 | | 0.106448 |
| 1 3 | 2 1 | 55 | | -0.153381 |
| 1 3 | 6 1 | 59 | | -0.087754 |
| 5 7 | 1 1 | 119 | | 0.290292 |
| 5 7 | 2 1 | 120 | | 0.085888 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.853591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.077096
Printed all double excitations greater than 0.184543
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118663 3.228993
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118663 3.228987
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.319015586844529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9956 %
Double Excitation Contribution (+/-): 0.2244 % / 1.7800 %
||T1||/||T2|| : 6.9922
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 | | 0.971406 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.096188 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.029765 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028315
*******************************************************************************
--------------------------
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= 0.893306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3310958118 9.0095753458
2 0.7613064101 20.7162012275
3 0.8919102075 24.2701113377
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.106582868709921
@@ 4 2 -198.676372270402766
@@ 4 3 -198.545768473007200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0609 %
Double Excitation Contribution : 99.9391 %
||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 | | -0.007812 |
| 3 2 | 1 1 | 25 | | -0.007812 |
| 6 7 | 1 1 | 86 | | -0.013285 |
| 6 7 | 2 1 | 87 | | -0.005235 |
| 7 6 | 1 1 | 71 | | -0.013285 |
| 7 6 | 2 1 | 72 | | -0.005235 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882480 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.410698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.004935
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7350 %
Double Excitation Contribution : 99.2650 %
||T1||/||T2|| : 0.0860
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 | | -0.054123 |
| 3 2 | 1 1 | 25 | | -0.054123 |
| 6 7 | 1 1 | 86 | | 0.024381 |
| 7 6 | 1 1 | 71 | | 0.024381 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.406474 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.875808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.017147
Printed all double excitations greater than 0.199264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7444 %
Double Excitation Contribution : 8.2556 %
||T1||/||T2|| : 3.3336
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 | | 0.555224 |
| 3 2 | 1 1 | 25 | | 0.555501 |
| 6 7 | 1 1 | 86 | | -0.384885 |
| 7 6 | 1 1 | 71 | | -0.385082 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.059593 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.059564 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.059828 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.115579 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.115523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.191567
Printed all double excitations greater than 0.057465
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= 0.891910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331143 9.010864
2 0.761405 20.718874
3 0.891910 24.270104
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.545768724820874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0609 %
Double Excitation Contribution : 99.9391 %
||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 | | -0.007812 |
| 3 2 | 1 1 | 25 | | -0.007812 |
| 6 7 | 1 1 | 86 | | -0.013285 |
| 6 7 | 2 1 | 87 | | -0.005235 |
| 7 6 | 1 1 | 71 | | -0.013285 |
| 7 6 | 2 1 | 72 | | -0.005235 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882458 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.410744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.004936
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7364 %
Double Excitation Contribution : 99.2636 %
||T1||/||T2|| : 0.0861
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 | | -0.054171 |
| 3 2 | 1 1 | 25 | | -0.054171 |
| 6 7 | 1 1 | 86 | | 0.024416 |
| 7 6 | 1 1 | 71 | | 0.024416 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.406518 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.875779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.017163
Printed all double excitations greater than 0.199262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7438 %
Double Excitation Contribution : 8.2562 %
||T1||/||T2|| : 3.3335
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 | | 0.555222 |
| 3 2 | 1 1 | 25 | | 0.555499 |
| 6 7 | 1 1 | 86 | | -0.384884 |
| 7 6 | 1 1 | 71 | | -0.385081 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.059593 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.059563 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.059871 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.115579 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.115523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.191566
Printed all double excitations greater than 0.057467
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= 0.761405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335414 9.127068
2 0.770148 20.956799
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= 0.770148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335136 9.119527
2 0.769587 20.941520
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= 0.769587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335154 9.120013
2 0.769623 20.942504
Converged root to diff. -0.000036 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.668055800048080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0624 %
Double Excitation Contribution : 99.9376 %
||T1||/||T2|| : 0.0250
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 | | -0.007963 |
| 3 2 | 1 1 | 25 | | -0.007963 |
| 6 7 | 1 1 | 86 | | -0.013471 |
| 6 7 | 2 1 | 87 | | -0.005243 |
| 7 6 | 1 1 | 71 | | -0.013471 |
| 7 6 | 2 1 | 72 | | -0.005243 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.880408 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.414619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.004997
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8640 %
Double Excitation Contribution : 99.1360 %
||T1||/||T2|| : 0.0934
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 | | -0.058479 |
| 3 2 | 1 1 | 25 | | -0.058479 |
| 6 7 | 1 1 | 86 | | 0.027196 |
| 7 6 | 1 1 | 71 | | 0.027196 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.408915 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.872827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.018590
Printed all double excitations greater than 0.199134
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347614 9.459059
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347290 9.450229
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347298 9.450460
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.090380666114925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0670 %
Double Excitation Contribution : 99.9330 %
||T1||/||T2|| : 0.0259
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 | | -0.008378 |
| 3 2 | 1 1 | 25 | | -0.008378 |
| 6 7 | 1 1 | 86 | | -0.014020 |
| 6 7 | 2 1 | 87 | | -0.005269 |
| 7 6 | 1 1 | 71 | | -0.014020 |
| 7 6 | 2 1 | 72 | | -0.005269 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.874856 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.424967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.005175
Printed all double excitations greater than 0.199933
*******************************************************************************
--------------------------
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= 0.890450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3122732922 8.4973885315
2 0.6870772599 18.6963233005
3 0.8664209723 23.5765139661
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.125405388369330
@@ 4 2 -198.750601420653794
@@ 4 3 -198.571257708184987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2228 %
Double Excitation Contribution (+/-): 0.1154 % / 99.6618 %
||T1||/||T2|| : 0.0472
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 | | 0.013074 |
| 3 2 | 1 1 | 25 | | -0.013074 |
| 6 7 | 1 1 | 86 | | 0.025992 |
| 6 7 | 2 1 | 87 | | 0.010739 |
| 6 7 | 6 1 | 91 | | 0.009507 |
| 7 6 | 1 1 | 71 | | -0.025992 |
| 7 6 | 2 1 | 72 | | -0.010739 |
| 7 6 | 6 1 | 76 | | -0.009507 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.912990 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.333674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.009439
Printed all double excitations greater than 0.199777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2607 %
Double Excitation Contribution (+/-): 0.1132 % / 98.6261 %
||T1||/||T2|| : 0.1130
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 | | 0.072437 |
| 3 2 | 1 1 | 25 | | -0.072437 |
| 6 7 | 1 1 | 86 | | -0.024331 |
| 7 6 | 1 1 | 71 | | 0.024331 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.330496 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.905366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.022457
Printed all double excitations greater than 0.198735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7380 %
Double Excitation Contribution (+/-): 0.4055 % / 1.8564 %
||T1||/||T2|| : 6.5734
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 | | 0.553410 |
| 3 2 | 1 1 | 25 | | 0.553410 |
| 6 7 | 1 1 | 86 | | -0.422169 |
| 7 6 | 1 1 | 71 | | -0.422169 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.034014 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.034014 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.053904 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.053904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197725
Printed all double excitations greater than 0.030080
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= 0.866421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313189 8.522295
2 0.688737 18.741490
3 0.866414 23.576320
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.571264823795616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2240 %
Double Excitation Contribution (+/-): 0.1153 % / 99.6607 %
||T1||/||T2|| : 0.0474
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 | | 0.013123 |
| 3 2 | 1 1 | 25 | | -0.013123 |
| 6 7 | 1 1 | 86 | | 0.026079 |
| 6 7 | 2 1 | 87 | | 0.010744 |
| 6 7 | 6 1 | 91 | | 0.009505 |
| 7 6 | 1 1 | 71 | | -0.026079 |
| 7 6 | 2 1 | 72 | | -0.010744 |
| 7 6 | 6 1 | 76 | | -0.009505 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.912469 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.334927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.009465
Printed all double excitations greater than 0.199776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2891 %
Double Excitation Contribution (+/-): 0.1131 % / 98.5978 %
||T1||/||T2|| : 0.1143
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 | | 0.073215 |
| 3 2 | 1 1 | 25 | | -0.073215 |
| 6 7 | 1 1 | 86 | | -0.024837 |
| 7 6 | 1 1 | 71 | | 0.024837 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.331469 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.904658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.022708
Printed all double excitations greater than 0.198707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7468 %
Double Excitation Contribution (+/-): 0.4048 % / 1.8484 %
||T1||/||T2|| : 6.5864
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 | | 0.553373 |
| 3 2 | 1 1 | 25 | | 0.553373 |
| 6 7 | 1 1 | 86 | | -0.422271 |
| 7 6 | 1 1 | 71 | | -0.422271 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.033874 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.033874 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.053763 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.053763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030022
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= 0.688737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319566 8.695827
2 0.700210 19.053692
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= 0.700210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319173 8.685142
2 0.699510 19.034627
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= 0.699510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319197 8.685794
2 0.699552 19.035778
Converged root to diff. -0.000042 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.738126701797796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2321 %
Double Excitation Contribution (+/-): 0.1148 % / 99.6531 %
||T1||/||T2|| : 0.0482
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 | | 0.013479 |
| 3 2 | 1 1 | 25 | | -0.013479 |
| 6 7 | 1 1 | 86 | | 0.026638 |
| 6 7 | 2 1 | 87 | | 0.010774 |
| 7 6 | 1 1 | 71 | | -0.026638 |
| 7 6 | 2 1 | 72 | | -0.010774 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.909145 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.342783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.009635
Printed all double excitations greater than 0.199768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4944 %
Double Excitation Contribution (+/-): 0.1127 % / 98.3929 %
||T1||/||T2|| : 0.1232
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 | | 0.078574 |
| 3 2 | 1 1 | 25 | | -0.078574 |
| 6 7 | 1 1 | 86 | | -0.028357 |
| 7 6 | 1 1 | 71 | | 0.028357 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.337443 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.900051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.024449
Printed all double excitations greater than 0.198500
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331034 9.007881
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330697 8.998727
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330707 8.998987
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.106971966833754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2476 %
Double Excitation Contribution (+/-): 0.1139 % / 99.6385 %
||T1||/||T2|| : 0.0498
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 | | 0.014125 |
| 3 2 | 1 1 | 25 | | -0.014125 |
| 6 7 | 1 1 | 86 | | 0.027681 |
| 6 7 | 2 1 | 87 | | 0.010833 |
| 7 6 | 1 1 | 71 | | -0.027681 |
| 7 6 | 2 1 | 72 | | -0.010833 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.903292 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.356235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.009953
Printed all double excitations greater than 0.199752
*******************************************************************************
--------------------------
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= 0.859854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5252488529 14.2927483408
2 0.7102329946 19.3264228960
3 0.7722172638 21.0131006580
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.912429827680853
@@ 5 2 -198.727445685882486
@@ 5 3 -198.665461416762554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3244 %
Double Excitation Contribution : 6.6756 %
||T1||/||T2|| : 3.7390
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 | | -0.208584 |
| 3 7 | 1 1 | 184 | | -0.208584 |
| 5 1 | 1 3 | 57 | | 0.900618 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.118346 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.100604 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.100604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193209
Printed all double excitations greater than 0.051675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2753 %
Double Excitation Contribution : 98.7247 %
||T1||/||T2|| : 0.1137
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 | | 0.075738 |
| 3 7 | 1 1 | 184 | | -0.075738 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.679265 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.679265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.022586
Printed all double excitations greater than 0.198721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6782 %
Double Excitation Contribution : 94.3218 %
||T1||/||T2|| : 0.2454
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 | | 0.185673 |
| 5 1 | 1 3 | 57 | | 0.131925 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.650584 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.650584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.047658
Printed all double excitations greater than 0.194239
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= 0.772217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526064 14.314917
2 0.716543 19.498115
3 0.777657 21.161134
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= 0.777657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526015 14.313590
2 0.716163 19.487778
3 0.777330 21.152225
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= 0.777330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526018 14.313665
2 0.716186 19.488400
3 0.777350 21.152764
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.660328897916145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3861 %
Double Excitation Contribution : 6.6139 %
||T1||/||T2|| : 3.7576
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 | | -0.209991 |
| 3 7 | 1 1 | 184 | | -0.209991 |
| 5 1 | 1 3 | 57 | | 0.900198 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.118484 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.099044 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.099044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193273
Printed all double excitations greater than 0.051435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5281 %
Double Excitation Contribution : 98.4719 %
||T1||/||T2|| : 0.1246
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 | | 0.083297 |
| 3 7 | 1 1 | 184 | | -0.083297 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.677789 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.677789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.024723
Printed all double excitations greater than 0.198466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8223 %
Double Excitation Contribution : 94.1777 %
||T1||/||T2|| : 0.2486
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 | | 0.188172 |
| 5 1 | 1 3 | 57 | | 0.130671 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.649436 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.649436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.048259
Printed all double excitations greater than 0.194090
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= 0.716186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526555 14.328294
2 0.720372 19.602313
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= 0.720372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526519 14.327322
2 0.720091 19.594678
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= 0.720091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526522 14.327383
2 0.720110 19.595189
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.717568706685597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4267 %
Double Excitation Contribution : 6.5733 %
||T1||/||T2|| : 3.7700
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 | | -0.210938 |
| 3 7 | 1 1 | 184 | | -0.210938 |
| 5 1 | 1 3 | 57 | | 0.899910 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.118547 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.098020 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.098020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193315
Printed all double excitations greater than 0.051277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7357 %
Double Excitation Contribution : 98.2643 %
||T1||/||T2|| : 0.1329
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 | | 0.089044 |
| 3 7 | 1 1 | 184 | | -0.089044 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.676664 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.676664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.026349
Printed all double excitations greater than 0.198257
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528079 14.369770
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528068 14.369474
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.909610204868557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5430 %
Double Excitation Contribution : 6.4570 %
||T1||/||T2|| : 3.8062
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 | | -0.213701 |
| 3 7 | 1 1 | 184 | | -0.213701 |
| 5 1 | 1 3 | 57 | | 0.899032 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.118729 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.095080 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.095080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193435
Printed all double excitations greater than 0.050821
*******************************************************************************
--------------------------
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= 0.545794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2473771053 6.7314734577
2 0.3895308170 10.5996727239
3 0.3920136362 10.6672336703
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.190301575208196
@@ 5 2 -199.048147863500134
@@ 5 3 -199.045665044329240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3605 %
Double Excitation Contribution (+/-): 0.1277 % / 0.5118 %
||T1||/||T2|| : 12.4646
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 | | 0.973888 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003325 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008901 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010690 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004558 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.011524 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005738 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004056 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008408 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003367 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008408 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003367 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003258 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003398 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.008127 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.005164 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011754 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003457 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013213 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004024 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003684 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005683 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003284 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005683 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003284 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009524 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004744 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009891 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003218 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003218 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011049 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003711 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005904 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004558 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005526 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003250 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007144 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004622 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003823 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003759 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004740 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005969 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003460 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005110 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003392 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003992 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005110 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003392 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003992 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003823 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003759 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004740 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005969 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003460 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003617 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003723 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003245 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004584 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006128 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003970 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003386 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004107 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003970 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003386 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004107 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003964 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004938 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004342 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004337 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005748 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003459 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004540 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004053 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006557 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009850 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004342 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004337 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005748 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003459 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004540 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006557 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009850 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004053 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008013 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004322 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004660 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003861 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.010019 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003263 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003578 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004359 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010975 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004997 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004552 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006055 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003526 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008013 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004322 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004660 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003861 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.010019 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003263 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003578 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004359 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010975 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004997 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004552 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006055 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3858 %
Double Excitation Contribution (+/-): 0.1071 % / 99.5071 %
||T1||/||T2|| : 0.0622
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 | | -0.036518 |
| 3 7 | 1 1 | 184 | | 0.036518 |
| 6 2 | 1 1 | 85 | | -0.018144 |
| 7 3 | 1 1 | 100 | | 0.018144 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.687245 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.687245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.012423
Printed all double excitations greater than 0.199614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8087 %
Double Excitation Contribution (+/-): 0.1025 % / 99.0888 %
||T1||/||T2|| : 0.0903
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 | | -0.037217 |
| 3 7 | 1 1 | 184 | | -0.037217 |
| 5 1 | 1 3 | 57 | | 0.061218 |
| 6 2 | 1 1 | 85 | | -0.018060 |
| 7 3 | 1 1 | 100 | | -0.018060 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.685727 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.685727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.017986
Printed all double excitations greater than 0.199190
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= 0.392014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247627 6.738280
2 0.393095 10.696649
3 0.395559 10.763696
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= 0.395559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247623 6.738164
2 0.393015 10.694489
3 0.395480 10.761549
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 -199.042199028406230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.1274 % / 0.5092 %
||T1||/||T2|| : 12.4928
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 | | 0.973894 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003323 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008879 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010662 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004552 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.011513 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005735 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004055 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008395 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003369 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008395 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003369 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003252 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003396 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.008119 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.005160 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011738 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003449 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013165 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004023 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003684 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005659 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003283 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005659 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003283 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009510 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004734 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009872 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003215 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003215 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011041 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003710 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005902 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004555 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005509 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003246 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007131 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004615 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003803 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003755 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004718 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005943 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003455 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005103 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003391 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003990 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005103 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003391 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003990 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003803 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003755 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004718 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005943 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003455 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003621 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003724 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003239 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004582 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006108 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003972 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003381 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003197 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004113 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003972 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003381 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003197 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004113 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003968 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004937 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004332 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004333 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005755 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003459 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004540 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004050 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006544 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009831 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004332 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004333 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005755 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003459 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004540 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006544 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009831 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004050 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007983 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004320 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004649 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003856 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009980 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003260 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003577 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004339 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010715 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004935 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004533 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006044 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003522 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007983 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004320 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004649 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003856 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009980 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003260 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003577 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004339 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010715 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004935 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004533 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006044 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3967 %
Double Excitation Contribution (+/-): 0.1067 % / 99.4966 %
||T1||/||T2|| : 0.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.037153 |
| 3 7 | 1 1 | 184 | | 0.037153 |
| 6 2 | 1 1 | 85 | | -0.018321 |
| 7 3 | 1 1 | 100 | | 0.018321 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.687147 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.687147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.012597
Printed all double excitations greater than 0.199603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8059 %
Double Excitation Contribution (+/-): 0.1021 % / 99.0920 %
||T1||/||T2|| : 0.0901
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 | | -0.037895 |
| 3 7 | 1 1 | 184 | | -0.037895 |
| 5 1 | 1 3 | 57 | | 0.060020 |
| 6 2 | 1 1 | 85 | | -0.018212 |
| 7 3 | 1 1 | 100 | | -0.018212 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.685676 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.685676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.017954
Printed all double excitations greater than 0.199192
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= 0.393015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247626 6.738246
2 0.393072 10.696039
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.044606464241042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.1274 % / 0.5092 %
||T1||/||T2|| : 12.4928
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 | | 0.973894 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003323 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008879 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010662 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004552 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.011513 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005735 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004055 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008395 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003369 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008395 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003369 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003252 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003396 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.008119 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.005160 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011738 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003449 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013165 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004023 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003684 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005659 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003283 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005659 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003283 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009510 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004734 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009872 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003215 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003215 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011041 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003710 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005902 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004555 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005509 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003246 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007131 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004615 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003803 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003755 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004718 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005943 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003455 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005103 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003391 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003990 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005103 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003391 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003990 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003803 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003755 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004718 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005943 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003455 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003621 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003724 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003239 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004582 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006108 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003972 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003381 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003197 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004113 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003972 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003381 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003197 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004113 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003968 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004937 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004332 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004333 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005755 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003459 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004540 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004050 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006544 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009831 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004332 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004333 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005755 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003459 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004540 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006544 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009831 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004050 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007983 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004320 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004649 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003856 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009980 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003260 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003577 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004339 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010715 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004935 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004533 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006044 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003522 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007983 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004320 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004649 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003856 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009980 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003260 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003577 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004339 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010715 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004935 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004533 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006044 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3967 %
Double Excitation Contribution (+/-): 0.1067 % / 99.4966 %
||T1||/||T2|| : 0.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.037153 |
| 3 7 | 1 1 | 184 | | 0.037153 |
| 6 2 | 1 1 | 85 | | -0.018321 |
| 7 3 | 1 1 | 100 | | 0.018321 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.687147 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.687147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.012597
Printed all double excitations greater than 0.199603
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247849 6.744315
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247849 6.744309
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.189829893182321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3653 %
Double Excitation Contribution (+/-): 0.1272 % / 0.5075 %
||T1||/||T2|| : 12.5123
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 | | 0.973896 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003322 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008858 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010636 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.004547 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.011502 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005732 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004054 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008382 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003370 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008382 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003370 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003246 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | -0.003393 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.008111 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.005156 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011721 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | -0.003442 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013117 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004022 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.003684 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005637 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003281 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005637 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003281 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009495 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004726 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009854 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003212 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003212 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011031 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.003708 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.005900 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004553 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005494 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.003243 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007118 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004610 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003784 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003752 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004699 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005920 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.003451 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005100 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003390 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003989 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005100 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003390 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003989 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003784 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003752 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004699 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005920 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.003451 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003624 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003725 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003234 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004579 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006090 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003973 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003377 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003196 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004118 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003973 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003377 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003196 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004118 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003972 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004938 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004324 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004329 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005759 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003458 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004540 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004050 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006531 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009815 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004324 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004329 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005759 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003458 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004540 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006531 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009815 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004050 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007948 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004316 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004640 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003851 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009937 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003255 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003576 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004321 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010646 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004894 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004518 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006033 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003517 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007948 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004316 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004640 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003851 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009937 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003255 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003576 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004321 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010646 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004894 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004518 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006033 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003187
*******************************************************************************
--------------------------
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= 0.812870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2584334278 7.0323312970
2 0.6615544341 18.0018118834
3 0.6840673386 18.6144191753
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.179245252714509
@@ 6 2 -198.776124246383091
@@ 6 3 -198.753611341962142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8788 %
Double Excitation Contribution : 20.1212 %
||T1||/||T2|| : 1.9925
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 | | 0.880016 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.397215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.178750
Printed all double excitations greater than 0.089713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7746 %
Double Excitation Contribution : 85.2254 %
||T1||/||T2|| : 0.4164
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 | | -0.097892 |
| 5 2 | 1 1 | 46 | | 0.357864 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.866410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.076875
Printed all double excitations greater than 0.184635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5241 %
Double Excitation Contribution : 7.4759 %
||T1||/||T2|| : 3.5180
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 | | 0.948532 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.054991 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.156885 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.057529 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.060569 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.060709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
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= 0.684067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259077 7.049842
2 0.665420 18.107005
3 0.683938 18.610889
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= 0.683938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259078 7.049859
2 0.665424 18.107108
3 0.683937 18.610880
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.753741419650879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1688 %
Double Excitation Contribution : 19.8312 %
||T1||/||T2|| : 2.0106
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 | | 0.881651 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.393832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.179074
Printed all double excitations greater than 0.089065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7115 %
Double Excitation Contribution : 85.2885 %
||T1||/||T2|| : 0.4153
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 | | -0.099006 |
| 5 2 | 1 1 | 46 | | 0.355804 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.866387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.076711
Printed all double excitations greater than 0.184704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6145 %
Double Excitation Contribution : 7.3855 %
||T1||/||T2|| : 3.5412
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 | | 0.949004 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.054732 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.155374 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056951 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059855 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.060206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054353
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= 0.665424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259167 7.052282
2 0.665959 18.121664
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= 0.665959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259164 7.052215
2 0.665944 18.121245
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.771735154457076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2072 %
Double Excitation Contribution : 19.7928 %
||T1||/||T2|| : 2.0130
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 | | 0.881868 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.393382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.179117
Printed all double excitations greater than 0.088978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7024 %
Double Excitation Contribution : 85.2976 %
||T1||/||T2|| : 0.4152
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 | | -0.099302 |
| 5 2 | 1 1 | 46 | | 0.355539 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.866397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.076687
Printed all double excitations greater than 0.184713
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260986 7.101777
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260978 7.101581
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.176700372795921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9724 %
Double Excitation Contribution : 19.0276 %
||T1||/||T2|| : 2.0629
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 | | 0.886167 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.384340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.179969
Printed all double excitations greater than 0.087241
*******************************************************************************
--------------------------
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= 0.744838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2405912299 6.5468203950
2 0.5838895774 15.8884436257
3 0.6692293948 18.2106581856
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.197087450608990
@@ 6 2 -198.853789103173796
@@ 6 3 -198.768449285766053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0275 %
Double Excitation Contribution (+/-): 0.1770 % / 3.7954 %
||T1||/||T2|| : 4.9166
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 | | 0.962193 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041953 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.167092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8649 %
Double Excitation Contribution (+/-): 2.7964 % / 69.3386 %
||T1||/||T2|| : 0.6215
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 | | -0.168038 |
| 5 2 | 1 1 | 46 | | 0.476550 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.786120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.105574
Printed all double excitations greater than 0.169865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4806 %
Double Excitation Contribution (+/-): 0.6858 % / 1.8336 %
||T1||/||T2|| : 6.2203
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 | | 0.967363 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.078030 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.057628 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.032220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031745
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= 0.669229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240852 6.553908
2 0.586319 15.954550
3 0.669147 18.208426
Converged root to diff. 0.000082 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.768531304159126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0680 %
Double Excitation Contribution (+/-): 0.1769 % / 3.7551 %
||T1||/||T2|| : 4.9429
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 | | 0.962424 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041827 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.165999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8168 %
Double Excitation Contribution (+/-): 2.7939 % / 69.3893 %
||T1||/||T2|| : 0.6208
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 | | -0.169918 |
| 5 2 | 1 1 | 46 | | 0.475167 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.786229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.105483
Printed all double excitations greater than 0.169921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4983 %
Double Excitation Contribution (+/-): 0.6792 % / 1.8225 %
||T1||/||T2|| : 6.2428
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 | | 0.967460 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.077611 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.057265 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.032016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031633
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= 0.586319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241130 6.561494
2 0.588877 16.024149
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= 0.588877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241127 6.561412
2 0.588803 16.022140
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.848875857450793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1089 %
Double Excitation Contribution (+/-): 0.1767 % / 3.7144 %
||T1||/||T2|| : 4.9699
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 | | 0.962656 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041697 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.164895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7670 %
Double Excitation Contribution (+/-): 2.7907 % / 69.4423 %
||T1||/||T2|| : 0.6200
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 | | -0.171925 |
| 5 2 | 1 1 | 46 | | 0.473710 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.786342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.105389
Printed all double excitations greater than 0.169980
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242209 6.590832
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242209 6.590840
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 -199.195469756988416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2598 %
Double Excitation Contribution (+/-): 0.1763 % / 3.5640 %
||T1||/||T2|| : 5.0731
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 | | 0.963513 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041204 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.160744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038679
*******************************************************************************
--------------------------
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= 0.812870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2584334278 7.0323312970
2 0.6615544341 18.0018118834
3 0.6840673386 18.6144191753
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.179245252714509
@@ 7 2 -198.776124246383091
@@ 7 3 -198.753611341962142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8788 %
Double Excitation Contribution : 20.1212 %
||T1||/||T2|| : 1.9925
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 | | 0.880016 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.397215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.178750
Printed all double excitations greater than 0.089713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7746 %
Double Excitation Contribution : 85.2254 %
||T1||/||T2|| : 0.4164
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 | | -0.097892 |
| 5 3 | 1 1 | 54 | | 0.357864 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.866410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.076875
Printed all double excitations greater than 0.184635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5241 %
Double Excitation Contribution : 7.4759 %
||T1||/||T2|| : 3.5180
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 | | 0.948532 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.054991 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.156885 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.057529 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.060569 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.060709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
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= 0.684067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259077 7.049842
2 0.665420 18.107005
3 0.683938 18.610889
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= 0.683938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259078 7.049859
2 0.665424 18.107108
3 0.683937 18.610880
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.753741419650851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1688 %
Double Excitation Contribution : 19.8312 %
||T1||/||T2|| : 2.0106
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 | | 0.881651 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.393832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.179074
Printed all double excitations greater than 0.089065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7115 %
Double Excitation Contribution : 85.2885 %
||T1||/||T2|| : 0.4153
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 | | -0.099006 |
| 5 3 | 1 1 | 54 | | 0.355804 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.866387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.076711
Printed all double excitations greater than 0.184704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6145 %
Double Excitation Contribution : 7.3855 %
||T1||/||T2|| : 3.5412
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 | | 0.949004 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.054732 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.155374 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056951 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059855 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.060206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054353
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= 0.665424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259167 7.052282
2 0.665959 18.121664
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= 0.665959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259164 7.052215
2 0.665944 18.121245
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.771735154457076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2072 %
Double Excitation Contribution : 19.7928 %
||T1||/||T2|| : 2.0130
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 | | 0.881868 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.393382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.179117
Printed all double excitations greater than 0.088978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7024 %
Double Excitation Contribution : 85.2976 %
||T1||/||T2|| : 0.4152
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 | | -0.099302 |
| 5 3 | 1 1 | 54 | | 0.355539 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.866397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.076687
Printed all double excitations greater than 0.184713
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260986 7.101777
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260978 7.101581
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.176700372795921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9724 %
Double Excitation Contribution : 19.0276 %
||T1||/||T2|| : 2.0629
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 | | 0.886167 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.384340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.179969
Printed all double excitations greater than 0.087241
*******************************************************************************
--------------------------
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= 0.744838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2405912299 6.5468203950
2 0.5838895774 15.8884436257
3 0.6692293948 18.2106581856
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.197087450608990
@@ 7 2 -198.853789103173796
@@ 7 3 -198.768449285766053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0275 %
Double Excitation Contribution (+/-): 0.1770 % / 3.7954 %
||T1||/||T2|| : 4.9166
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 | | 0.962193 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041953 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.167092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8649 %
Double Excitation Contribution (+/-): 2.7964 % / 69.3386 %
||T1||/||T2|| : 0.6215
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 | | -0.168038 |
| 5 3 | 1 1 | 54 | | 0.476550 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.786120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.105574
Printed all double excitations greater than 0.169865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4806 %
Double Excitation Contribution (+/-): 0.6858 % / 1.8336 %
||T1||/||T2|| : 6.2203
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 | | 0.967363 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.078030 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.057628 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.032220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031745
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= 0.669229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240852 6.553908
2 0.586319 15.954550
3 0.669147 18.208426
Converged root to diff. 0.000082 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.768531304159126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0680 %
Double Excitation Contribution (+/-): 0.1769 % / 3.7551 %
||T1||/||T2|| : 4.9429
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 | | 0.962424 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041827 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.165999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8168 %
Double Excitation Contribution (+/-): 2.7939 % / 69.3893 %
||T1||/||T2|| : 0.6208
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 | | -0.169918 |
| 5 3 | 1 1 | 54 | | 0.475167 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.786229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.105483
Printed all double excitations greater than 0.169921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4983 %
Double Excitation Contribution (+/-): 0.6792 % / 1.8225 %
||T1||/||T2|| : 6.2428
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 | | 0.967460 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.077611 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.057265 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.032016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031633
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= 0.586319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241130 6.561494
2 0.588877 16.024149
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= 0.588877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241127 6.561412
2 0.588803 16.022140
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.848875857450793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1089 %
Double Excitation Contribution (+/-): 0.1767 % / 3.7144 %
||T1||/||T2|| : 4.9699
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 | | 0.962656 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041697 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.164895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7670 %
Double Excitation Contribution (+/-): 2.7907 % / 69.4423 %
||T1||/||T2|| : 0.6200
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 | | -0.171925 |
| 5 3 | 1 1 | 54 | | 0.473710 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.786342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.105389
Printed all double excitations greater than 0.169980
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242209 6.590832
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242209 6.590840
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 -199.195469756988388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2598 %
Double Excitation Contribution (+/-): 0.1763 % / 3.5640 %
||T1||/||T2|| : 5.0731
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 | | 0.963513 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041204 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.160744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038679
*******************************************************************************
--------------------------
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= 0.791268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3804547897 10.3527014572
2 0.7152051564 19.4617223007
3 0.7890328445 21.4706758853
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.057223890824417
@@ 8 2 -198.722473524096955
@@ 8 3 -198.648645836055692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0885 %
Double Excitation Contribution : 99.9115 %
||T1||/||T2|| : 0.0298
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 | | -0.017175 |
| 3 6 | 1 1 | 71 | | 0.017175 |
| 6 3 | 1 1 | 40 | | -0.009073 |
| 7 2 | 1 1 | 25 | | 0.009073 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688709 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.005950
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4824 %
Double Excitation Contribution : 98.5176 %
||T1||/||T2|| : 0.1227
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 | | -0.081976 |
| 3 6 | 1 1 | 71 | | -0.081976 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.678044 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.678044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.024351
Printed all double excitations greater than 0.198512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1812 %
Double Excitation Contribution : 7.8188 %
||T1||/||T2|| : 3.4336
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 | | 0.674074 |
| 3 6 | 1 1 | 71 | | 0.674074 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.114122 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.114122 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.064703 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.064703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192022
Printed all double excitations greater than 0.055924
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= 0.789033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380514 10.354306
2 0.715363 19.466017
3 0.789029 21.470583
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.648649248832072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0885 %
Double Excitation Contribution : 99.9115 %
||T1||/||T2|| : 0.0298
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 | | -0.017175 |
| 3 6 | 1 1 | 71 | | 0.017175 |
| 6 3 | 1 1 | 40 | | -0.009073 |
| 7 2 | 1 1 | 25 | | 0.009073 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688709 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.005950
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4895 %
Double Excitation Contribution : 98.5105 %
||T1||/||T2|| : 0.1230
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 | | -0.082184 |
| 3 6 | 1 1 | 71 | | -0.082184 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.678008 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.678008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.024409
Printed all double excitations greater than 0.198505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1779 %
Double Excitation Contribution : 7.8221 %
||T1||/||T2|| : 3.4328
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 | | 0.674062 |
| 3 6 | 1 1 | 71 | | 0.674062 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.114122 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.114122 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.064832 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.064832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192019
Printed all double excitations greater than 0.055936
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= 0.715363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382429 10.406420
2 0.720427 19.603812
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= 0.720427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382299 10.402889
2 0.720088 19.594582
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= 0.720088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382308 10.403126
2 0.720110 19.595200
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.717568315551347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0900 %
Double Excitation Contribution : 99.9100 %
||T1||/||T2|| : 0.0300
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 | | -0.017352 |
| 3 6 | 1 1 | 71 | | 0.017352 |
| 6 3 | 1 1 | 40 | | -0.009135 |
| 7 2 | 1 1 | 25 | | 0.009135 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688663 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.006000
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7331 %
Double Excitation Contribution : 98.2669 %
||T1||/||T2|| : 0.1328
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 | | -0.088974 |
| 3 6 | 1 1 | 71 | | -0.088974 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.676671 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.676671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.026330
Printed all double excitations greater than 0.198259
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390436 10.624308
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390252 10.619307
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390257 10.619420
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.047422150463206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0959 %
Double Excitation Contribution : 99.9041 %
||T1||/||T2|| : 0.0310
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 | | -0.018065 |
| 3 6 | 1 1 | 71 | | 0.018065 |
| 6 3 | 1 1 | 40 | | -0.009342 |
| 7 2 | 1 1 | 25 | | 0.009342 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688490 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.688490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.006195
Printed all double excitations greater than 0.199904
*******************************************************************************
--------------------------
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= 0.789993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3834271617 10.4335838142
2 0.6266096578 17.0509161492
3 0.7734526202 21.0467164154
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.054251518807177
@@ 8 2 -198.811069022689196
@@ 8 3 -198.664226060371618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3668 %
Double Excitation Contribution (+/-): 0.1079 % / 99.5253 %
||T1||/||T2|| : 0.0607
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 | | -0.035376 |
| 3 6 | 1 1 | 71 | | -0.035376 |
| 6 3 | 1 1 | 40 | | -0.017833 |
| 7 2 | 1 1 | 25 | | -0.017833 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.687430 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.012112
Printed all double excitations greater than 0.199633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2758 %
Double Excitation Contribution (+/-): 0.1246 % / 98.5996 %
||T1||/||T2|| : 0.1137
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 | | 0.070841 |
| 3 6 | 1 1 | 71 | | -0.070841 |
| 6 3 | 1 1 | 40 | | -0.029466 |
| 7 2 | 1 1 | 25 | | 0.029466 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.679924 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.679924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.022590
Printed all double excitations greater than 0.198720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7028 %
Double Excitation Contribution (+/-): 0.6193 % / 1.6778 %
||T1||/||T2|| : 6.5217
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 | | 0.689152 |
| 3 6 | 1 1 | 71 | | 0.689152 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.057212 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.057212 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.041453 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.041453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197689
Printed all double excitations greater than 0.030313
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= 0.773453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383859 10.445347
2 0.627836 17.084290
3 0.773434 21.046221
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.664244253814701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3681 %
Double Excitation Contribution (+/-): 0.1079 % / 99.5240 %
||T1||/||T2|| : 0.0608
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 | | -0.035458 |
| 3 6 | 1 1 | 71 | | -0.035458 |
| 6 3 | 1 1 | 40 | | -0.017853 |
| 7 2 | 1 1 | 25 | | -0.017853 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.687421 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.012134
Printed all double excitations greater than 0.199632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3010 %
Double Excitation Contribution (+/-): 0.1245 % / 98.5744 %
||T1||/||T2|| : 0.1148
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 | | 0.071627 |
| 3 6 | 1 1 | 71 | | -0.071627 |
| 6 3 | 1 1 | 40 | | -0.029661 |
| 7 2 | 1 1 | 25 | | 0.029661 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.679731 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.679731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.022813
Printed all double excitations greater than 0.198695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7062 %
Double Excitation Contribution (+/-): 0.6183 % / 1.6755 %
||T1||/||T2|| : 6.5265
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 | | 0.689171 |
| 3 6 | 1 1 | 71 | | 0.689171 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.057166 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.057166 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.041417 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.041417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197693
Printed all double excitations greater than 0.030291
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= 0.627836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387544 10.545611
2 0.638047 17.362141
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= 0.638047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387293 10.538767
2 0.637364 17.343568
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= 0.637364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387309 10.539222
2 0.637410 17.344795
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.800269159434890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3790 %
Double Excitation Contribution (+/-): 0.1074 % / 99.5136 %
||T1||/||T2|| : 0.0617
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 | | -0.036115 |
| 3 6 | 1 1 | 71 | | -0.036115 |
| 6 3 | 1 1 | 40 | | -0.018031 |
| 7 2 | 1 1 | 25 | | -0.018031 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.687308 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.012313
Printed all double excitations greater than 0.199621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5244 %
Double Excitation Contribution (+/-): 0.1247 % / 98.3509 %
||T1||/||T2|| : 0.1244
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 | | 0.078291 |
| 3 6 | 1 1 | 71 | | -0.078291 |
| 6 3 | 1 1 | 40 | | -0.031206 |
| 7 2 | 1 1 | 25 | | 0.031206 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.678144 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.678144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.024693
Printed all double excitations greater than 0.198470
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393201 10.699531
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393069 10.695945
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393072 10.696025
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.044606977538592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3970 %
Double Excitation Contribution (+/-): 0.1067 % / 99.4963 %
||T1||/||T2|| : 0.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.037168 |
| 3 6 | 1 1 | 71 | | -0.037168 |
| 6 3 | 1 1 | 40 | | -0.018330 |
| 7 2 | 1 1 | 25 | | -0.018330 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.687143 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.012602
Printed all double excitations greater than 0.199603
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7661907968
Total MP2 energy: -199.4144770753
Total CC2 energy: -199.4235548809
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8845562 | 24.07000 | 194137.640 | 94.45 |
| ^1Ag | 2 | 0.8869761 | 24.13585 | 194668.748 | 95.00 |
| ^1Ag | 3 | 0.8979174 | 24.43358 | 197070.094 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8269795 | 22.50326 | 181501.022 | 98.77 |
| ^3Ag | 2 | 0.8646195 | 23.52749 | 189762.043 | 98.74 |
| ^3Ag | 3 | 0.8647671 | 23.53151 | 189794.444 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1680332 | 4.57242 | 36879.027 | 95.37 |
| ^1B3u | 2 | 0.7427546 | 20.21138 | 163015.788 | 93.67 |
| ^1B3u | 3 | 0.7893798 | 21.48012 | 173248.833 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1226995 | 3.33882 | 26929.429 | 98.71 |
| ^3B3u | 2 | 0.7277624 | 19.80342 | 159725.372 | 98.03 |
| ^3B3u | 3 | 0.7735289 | 21.04879 | 169769.965 | 96.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1680332 | 4.57242 | 36879.027 | 95.37 |
| ^1B2u | 2 | 0.7427546 | 20.21138 | 163015.788 | 93.67 |
| ^1B2u | 3 | 0.7893798 | 21.48012 | 173248.833 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1226995 | 3.33882 | 26929.429 | 98.71 |
| ^3B2u | 2 | 0.7277624 | 19.80342 | 159725.372 | 98.03 |
| ^3B2u | 3 | 0.7735289 | 21.04879 | 169769.965 | 96.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8869765 | 24.13586 | 194668.839 | 94.49 |
| ^1B1g | 2 | 0.8877541 | 24.15702 | 194839.509 | 95.18 |
| ^1B1g | 3 | 0.8987669 | 24.45669 | 197256.527 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8647674 | 23.53152 | 189794.503 | 98.48 |
| ^3B1g | 2 | 0.8877523 | 24.15697 | 194839.112 | 98.08 |
| ^3B1g | 3 | 0.8974684 | 24.42136 | 196971.538 | 96.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5412957 | 14.72941 | 118800.680 | 96.58 |
| ^1B1u | 2 | 0.7721623 | 21.01160 | 169470.034 | 94.30 |
| ^1B1u | 3 | 0.8312178 | 22.61859 | 182431.226 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2575346 | 7.00787 | 56522.314 | 99.50 |
| ^3B1u | 2 | 0.7380981 | 20.08467 | 161993.800 | 98.15 |
| ^3B1u | 3 | 0.7593174 | 20.66208 | 166650.914 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2909026 | 7.91586 | 63845.741 | 93.90 |
| ^1B2g | 2 | 0.6666113 | 18.13942 | 146304.270 | 94.07 |
| ^1B2g | 3 | 0.8543400 | 23.24777 | 187505.955 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2565161 | 6.98016 | 56298.773 | 98.49 |
| ^3B2g | 2 | 0.6541820 | 17.80120 | 143576.352 | 97.80 |
| ^3B2g | 3 | 0.8447242 | 22.98612 | 185395.533 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2909026 | 7.91586 | 63845.741 | 93.90 |
| ^1B3g | 2 | 0.6666113 | 18.13942 | 146304.270 | 94.07 |
| ^1B3g | 3 | 0.8543400 | 23.24777 | 187505.955 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2565161 | 6.98016 | 56298.773 | 98.49 |
| ^3B3g | 2 | 0.6541820 | 17.80120 | 143576.352 | 97.80 |
| ^3B3g | 3 | 0.8447242 | 22.98612 | 185395.533 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7721626 | 21.01161 | 169470.096 | 94.30 |
| ^1Au | 2 | 0.7738066 | 21.05635 | 169830.909 | 94.47 |
| ^1Au | 3 | 1.0127134 | 27.55733 | 222264.909 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7593192 | 20.66213 | 166651.301 | 97.89 |
| ^3Au | 2 | 0.7739710 | 21.06082 | 169867.003 | 97.71 |
| ^3Au | 3 | 1.0047008 | 27.33930 | 220506.335 | 96.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5389986997
2 ^1Ag -198.5365787951
3 ^1Ag -198.5256374573
1 ^3Ag -198.5965753669
2 ^3Ag -198.5589353883
3 ^3Ag -198.5587877558
1 ^1B3u -199.2555216680
2 ^1B3u -198.6808002930
3 ^1B3u -198.6341751102
1 ^3B3u -199.3008553716
2 ^3B3u -198.6957925287
3 ^3B3u -198.6500259978
1 ^1B2u -199.2555216680
2 ^1B2u -198.6808002930
3 ^1B2u -198.6341751102
1 ^3B2u -199.3008553716
2 ^3B2u -198.6957925287
3 ^3B2u -198.6500259978
1 ^1B1g -198.5365783771
2 ^1B1g -198.5358007514
3 ^1B1g -198.5247880068
1 ^3B1g -198.5587874892
2 ^3B1g -198.5358025562
3 ^3B1g -198.5260865109
1 ^1B1u -198.8822591484
2 ^1B1u -198.6513925845
3 ^1B1u -198.5923370483
1 ^3B1u -199.1660202682
2 ^3B1u -198.6854568117
3 ^3B1u -198.6642374391
1 ^1B2g -199.1326522797
2 ^1B2g -198.7569435699
3 ^1B2g -198.5692148791
1 ^3B2g -199.1670387940
2 ^3B2g -198.7693728803
3 ^3B2g -198.5788306686
1 ^1B3g -199.1326522797
2 ^1B3g -198.7569435699
3 ^1B3g -198.5692148791
1 ^3B3g -199.1670387940
2 ^3B3g -198.7693728803
3 ^3B3g -198.5788306686
1 ^1Au -198.6513923026
2 ^1Au -198.6497483148
3 ^1Au -198.4108414311
1 ^3Au -198.6642356782
2 ^3Au -198.6495838608
3 ^3Au -198.4188540842
Total SCF energy: -198.7661907968
Total RSTAR energy: -199.4235548809
Total CCSD energy: -199.4145363425
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5069195 | 13.79398 | 111255.963 | 0.27 |
| ^1Ag | 2 | 0.5132715 | 13.96683 | 112650.062 | 0.57 |
| ^1Ag | 3 | 0.8706492 | 23.69157 | 191085.402 | 74.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8259980 | 22.47655 | 181285.604 | 98.70 |
| ^3Ag | 2 | 0.8580290 | 23.34816 | 188315.587 | 98.45 |
| ^3Ag | 3 | 0.8679004 | 23.61677 | 190482.119 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1638957 | 4.45983 | 35970.945 | 93.38 |
| ^1B3u | 2 | 0.7608244 | 20.70308 | 166981.652 | 94.92 |
| ^1B3u | 3 | 0.8173927 | 22.24239 | 179396.960 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1190889 | 3.24057 | 26136.997 | 98.47 |
| ^3B3u | 2 | 0.7380584 | 20.08359 | 161985.093 | 98.42 |
| ^3B3u | 3 | 0.8045163 | 21.89200 | 176570.925 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1638957 | 4.45983 | 35970.945 | 93.38 |
| ^1B2u | 2 | 0.7608244 | 20.70308 | 166981.652 | 94.92 |
| ^1B2u | 3 | 0.8173927 | 22.24239 | 179396.960 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1190889 | 3.24057 | 26136.997 | 98.47 |
| ^3B2u | 2 | 0.7380584 | 20.08359 | 161985.093 | 98.42 |
| ^3B2u | 3 | 0.8045163 | 21.89200 | 176570.925 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5069183 | 13.79395 | 111255.705 | 0.14 |
| ^1B1g | 2 | 0.8922954 | 24.28059 | 195836.206 | 94.67 |
| ^1B1g | 3 | 0.8933064 | 24.30810 | 196058.090 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4954020 | 13.48057 | 108728.175 | 0.52 |
| ^3B1g | 2 | 0.8678987 | 23.61673 | 190481.756 | 98.60 |
| ^3B1g | 3 | 0.8904497 | 24.23037 | 195431.118 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5388744 | 14.66352 | 118269.256 | 95.15 |
| ^1B1u | 2 | 0.7888012 | 21.46437 | 173121.846 | 94.93 |
| ^1B1u | 3 | 0.8598544 | 23.39783 | 188716.234 | 93.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2417463 | 6.57825 | 53057.177 | 99.44 |
| ^3B1u | 2 | 0.5437802 | 14.79701 | 119345.961 | 1.09 |
| ^3B1u | 3 | 0.5457942 | 14.85182 | 119787.981 | 1.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2749189 | 7.48092 | 60337.719 | 88.35 |
| ^1B2g | 2 | 0.6858801 | 18.66375 | 150533.274 | 94.80 |
| ^1B2g | 3 | 0.8128703 | 22.11933 | 178404.406 | 19.77 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2491169 | 6.77882 | 54674.834 | 97.76 |
| ^3B2g | 2 | 0.6699635 | 18.23063 | 147039.984 | 98.22 |
| ^3B2g | 3 | 0.7448379 | 20.26807 | 163473.021 | 28.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2749189 | 7.48092 | 60337.719 | 88.35 |
| ^1B3g | 2 | 0.6858801 | 18.66375 | 150533.274 | 94.80 |
| ^1B3g | 3 | 0.8128703 | 22.11933 | 178404.406 | 19.77 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2491169 | 6.77882 | 54674.834 | 97.76 |
| ^3B3g | 2 | 0.6699635 | 18.23063 | 147039.984 | 98.22 |
| ^3B3g | 3 | 0.7448379 | 20.26807 | 163473.021 | 28.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5411744 | 14.72611 | 118774.060 | 0.26 |
| ^1Au | 2 | 0.7888014 | 21.46438 | 173121.905 | 94.93 |
| ^1Au | 3 | 0.7912676 | 21.53149 | 173663.174 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5437798 | 14.79700 | 119345.880 | 1.09 |
| ^3Au | 2 | 0.7740483 | 21.06293 | 169883.960 | 98.37 |
| ^3Au | 3 | 0.7899934 | 21.49681 | 173383.515 | 98.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9076168710
2 ^1Ag -198.9012648902
3 ^1Ag -198.5438871831
1 ^3Ag -198.5885383472
2 ^3Ag -198.5565073878
3 ^3Ag -198.5466359420
1 ^1B3u -199.2506406542
2 ^1B3u -198.6537119488
3 ^1B3u -198.5971436429
1 ^3B3u -199.2954474228
2 ^3B3u -198.6764779445
3 ^3B3u -198.6100200031
1 ^1B2u -199.2506406542
2 ^1B2u -198.6537119488
3 ^1B2u -198.5971436429
1 ^3B2u -199.2954474228
2 ^3B2u -198.6764779445
3 ^3B2u -198.6100200031
1 ^1B1g -198.9076180479
2 ^1B1g -198.5222409254
3 ^1B1g -198.5212299484
1 ^3B1g -198.9191343229
2 ^3B1g -198.5466375948
3 ^3B1g -198.5240866435
1 ^1B1u -198.8756619579
2 ^1B1u -198.6257351662
3 ^1B1u -198.5546819046
1 ^3B1u -199.1727900524
2 ^3B1u -198.8707561290
3 ^3B1u -198.8687421385
1 ^1B2g -199.1396174618
2 ^1B2g -198.7286562747
3 ^1B2g -198.6016660513
1 ^3B2g -199.1654194669
2 ^3B2g -198.7445728744
3 ^3B2g -198.6696984478
1 ^1B3g -199.1396174618
2 ^1B3g -198.7286562747
3 ^1B3g -198.6016660513
1 ^3B3g -199.1654194669
2 ^3B3g -198.7445728744
3 ^3B3g -198.6696984478
1 ^1Au -198.8733618993
2 ^1Au -198.6257348972
3 ^1Au -198.6232686928
1 ^3Au -198.8707564988
2 ^3Au -198.6404880615
3 ^3Au -198.6245429129
Total SCF energy: -198.7661907968
Total RSTAR energy: -199.4145363425
Total CC3 energy: -199.4376786805
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3472984 | 9.45047 | 76223.198 | 0.13 |
| ^1Ag | 2 | 0.3584003 | 9.75257 | 78659.775 | 0.30 |
| ^1Ag | 3 | 0.7545801 | 20.53317 | 165611.182 | 26.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8253332 | 22.45846 | 181139.692 | 97.95 |
| ^3Ag | 2 | 0.8529766 | 23.21067 | 187206.723 | 97.01 |
| ^3Ag | 3 | 0.8664088 | 23.57618 | 190154.750 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1606344 | 4.37108 | 35255.175 | 90.92 |
| ^1B3u | 2 | 0.7572199 | 20.60500 | 166190.563 | 85.21 |
| ^1B3u | 3 | 0.7642379 | 20.79597 | 167730.824 | 10.56 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1186631 | 3.22899 | 26043.539 | 98.00 |
| ^3B3u | 2 | 0.7082413 | 19.27223 | 155440.990 | 14.86 |
| ^3B3u | 3 | 0.7354608 | 20.01291 | 161414.987 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1606344 | 4.37108 | 35255.175 | 90.92 |
| ^1B2u | 2 | 0.7572199 | 20.60500 | 166190.563 | 85.21 |
| ^1B2u | 3 | 0.7642379 | 20.79597 | 167730.824 | 10.56 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1186631 | 3.22899 | 26043.539 | 98.00 |
| ^3B2u | 2 | 0.7082413 | 19.27223 | 155440.990 | 14.86 |
| ^3B2u | 3 | 0.7354608 | 20.01291 | 161414.987 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3472980 | 9.45046 | 76223.103 | 0.07 |
| ^1B1g | 2 | 0.7696229 | 20.94250 | 168912.696 | 0.86 |
| ^1B1g | 3 | 0.8919100 | 24.27010 | 195751.607 | 91.74 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3307067 | 8.99899 | 72581.733 | 0.25 |
| ^3B1g | 2 | 0.6995520 | 19.03578 | 153533.911 | 1.49 |
| ^3B1g | 3 | 0.8664139 | 23.57632 | 190155.860 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5280685 | 14.36947 | 115897.633 | 93.54 |
| ^1B1u | 2 | 0.7201100 | 19.59519 | 158045.870 | 1.74 |
| ^1B1u | 3 | 0.7773498 | 21.15276 | 170608.555 | 5.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2478488 | 6.74431 | 54396.521 | 99.37 |
| ^3B1u | 2 | 0.3930722 | 10.69604 | 86269.379 | 0.40 |
| ^3B1u | 3 | 0.3954797 | 10.76155 | 86797.750 | 0.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2609783 | 7.10158 | 57278.117 | 80.97 |
| ^1B2g | 2 | 0.6659435 | 18.12125 | 146157.709 | 14.70 |
| ^1B2g | 3 | 0.6839373 | 18.61088 | 150106.877 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2422089 | 6.59084 | 53158.714 | 96.26 |
| ^3B2g | 2 | 0.5888028 | 16.02214 | 129227.281 | 27.77 |
| ^3B2g | 3 | 0.6691474 | 18.20843 | 146860.872 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2609783 | 7.10158 | 57278.117 | 80.97 |
| ^1B3g | 2 | 0.6659435 | 18.12125 | 146157.709 | 14.70 |
| ^1B3g | 3 | 0.6839373 | 18.61088 | 150106.877 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2422089 | 6.59084 | 53158.714 | 96.26 |
| ^3B3g | 2 | 0.5888028 | 16.02214 | 129227.281 | 27.77 |
| ^3B3g | 3 | 0.6691474 | 18.20843 | 146860.872 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3902565 | 10.61942 | 85651.407 | 0.10 |
| ^1Au | 2 | 0.7201104 | 19.59520 | 158045.955 | 1.73 |
| ^1Au | 3 | 0.7890294 | 21.47058 | 173171.942 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3930717 | 10.69603 | 86269.266 | 0.40 |
| ^3Au | 2 | 0.6374095 | 17.34480 | 139895.218 | 1.52 |
| ^3Au | 3 | 0.7734344 | 21.04622 | 169749.234 | 97.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0903802350
2 ^1Ag -199.0792783718
3 ^1Ag -198.6830986050
1 ^3Ag -198.6123455097
2 ^3Ag -198.5847020800
3 ^3Ag -198.5712698833
1 ^1B3u -199.2770442805
2 ^1B3u -198.6804587543
3 ^1B3u -198.6734408094
1 ^3B3u -199.3190155868
2 ^3B3u -198.7294374114
3 ^3B3u -198.7022178772
1 ^1B2u -199.2770442805
2 ^1B2u -198.6804587543
3 ^1B2u -198.6734408094
1 ^3B2u -199.3190155868
2 ^3B2u -198.7294374114
3 ^3B2u -198.7022178772
1 ^1B1g -199.0903806661
2 ^1B1g -198.6680558000
3 ^1B1g -198.5457687248
1 ^3B1g -199.1069719668
2 ^3B1g -198.7381267018
3 ^3B1g -198.5712648238
1 ^1B1u -198.9096102049
2 ^1B1u -198.7175687067
3 ^1B1u -198.6603288979
1 ^3B1u -199.1898298932
2 ^3B1u -199.0446064642
3 ^3B1u -199.0421990284
1 ^1B2g -199.1767003728
2 ^1B2g -198.7717351545
3 ^1B2g -198.7537414197
1 ^3B2g -199.1954697570
2 ^3B2g -198.8488758575
3 ^3B2g -198.7685313042
1 ^1B3g -199.1767003728
2 ^1B3g -198.7717351545
3 ^1B3g -198.7537414197
1 ^3B3g -199.1954697570
2 ^3B3g -198.8488758575
3 ^3B3g -198.7685313042
1 ^1Au -199.0474221505
2 ^1Au -198.7175683156
3 ^1Au -198.6486492488
1 ^3Au -199.0446069775
2 ^3Au -198.8002691594
3 ^3Au -198.6642442538
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 205524.201 51945.261
Date and time (Linux) : Thu Jan 23 10:28:20 2020
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 57 hours 5 minutes 27 seconds
Total wall time used in DALTON: 14 hours 25 minutes 46 seconds
Date and time (Linux) : Thu Jan 23 10:28:20 2020
Host name : nazare065.cluster
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