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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 20:00:33 2020
Host name : nazare073.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 1.500
*******************************************************************
*********** 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 0.75000000 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 0.7500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
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: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.985107 0.000000 1.000000 0.000000
IC 5.985107 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 84439.43 MHz ( 2.816596 cm-1)
@ Nuclear repulsion energy : 54.000000000000 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 2.40 seconds
Total CPU time used in HERMIT: 2.60 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
-26.464415 -2.228977 -0.659057
Huckel EHT eigenvalues for symmetry : 2
-0.944098
Huckel EHT eigenvalues for symmetry : 3
-0.944098
Huckel EHT eigenvalues for symmetry : 5
-26.438796 -1.277077 -0.302077
Huckel EHT eigenvalues for symmetry : 6
-0.515902
Huckel EHT eigenvalues for symmetry : 7
-0.515902
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:00:34 2020
Host name : nazare073.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -196.733083542 6.14D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.967353
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.582226993 1.51D+00 -8.49D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959228
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.651520785 4.70D-01 -6.93D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.973855
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.658574616 8.24D-02 -7.05D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969234
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -197.658965997 1.14D-02 -3.91D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969970
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -197.658972789 1.31D-03 -6.79D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969878
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.658972909 2.53D-04 -1.20D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969884
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -197.658972913 1.43D-05 -3.33D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969882
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -197.658972913 8.64D-07 -1.19D-11 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.658972912559 8.64D-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 -26.39215708 -2.61679108 -1.04814120 0.47042170 0.59783275
1.30858074 1.76376111 2.02273162 2.73069011 4.24781431
4.40820134 5.07148194 5.16291333 5.62037697 7.85611307
10.99905738 11.39515870 11.91935212 12.09734816 13.70087350
14.83411015 15.23138827 15.36624725
2 B3u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634
4.59897897 5.02616946 6.15104440 10.98970964 12.43256510
14.37515181 14.95270591 15.22010517 17.36515690 30.79650165
33.80391103
3 B2u -1.21850918 0.49306910 1.79722059 2.01162772 4.04610634
4.59897897 5.02616946 6.15104440 10.98970964 12.43256510
14.37515181 14.95270591 15.22010517 17.36515690 30.79650165
33.80391103
4 B1g 1.30858074 4.24781431 5.16291333 11.39515870 11.91935212
14.83411015 15.36624725 31.01239196
5 B1u -26.38532878 -1.25938595 0.40410107 1.04340213 1.39757081
1.95029738 2.09831746 2.74351668 4.03130087 5.29980000
5.68983310 5.77032228 6.30572820 6.99667383 9.85853920
11.58891651 12.28021538 14.33471676 14.86526298 15.19656891
15.57762111 17.66632239
6 B2g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790
4.97799417 5.63605769 8.39104125 12.64137218 13.89970363
14.80179212 15.32294135 15.97234988 21.81454945 32.08789893
37.02349806
7 B3g -0.37713425 0.70664181 2.16517715 2.64021586 4.85147790
4.97799417 5.63605769 8.39104125 12.64137218 13.89970363
14.80179212 15.32294135 15.97234988 21.81454945 32.08789893
37.02349806
8 Au 1.95029738 5.29980000 6.30572820 12.28021538 14.33471676
15.19656891 17.80437428 31.55811634
E(LUMO) : 0.40410107 au (symmetry 5)
- E(HOMO) : -0.37713425 au (symmetry 6)
------------------------------------------
gap : 0.78123532 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.592 0.307
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.658972912559
@ Nuclear repulsion: 54.000000000000
@ Electronic energy: -251.658972912559
@ Final gradient norm: 0.000000864054
Date and time (Linux) : Wed Jan 22 20:00:34 2020
Host name : nazare073.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 0.7086 -0.0141 0.0025 0.0842 0.0130 -0.0000 0.1169
2 F :s 0.0098 0.6420 0.2659 0.0692 -0.0065 -0.0000 0.7138
3 F :s 0.0003 0.0137 -0.0339 -0.8499 -0.4180 0.0000 -1.8738
4 F :s -0.0024 -0.1087 0.0709 0.0790 -0.0277 -0.0000 1.0804
5 F :s -0.0031 -0.1355 0.1940 2.9378 0.4918 -0.0000 2.4331
6 F :pz -0.0151 -0.4111 0.6931 -0.1889 0.1122 -0.0000 -0.2240
7 F :pz 0.0071 -0.0065 -0.0022 0.1963 -0.2146 0.0000 -0.2353
8 F :pz 0.0086 0.1505 -0.1043 -0.9185 1.4129 -0.0000 2.1316
9 F :pz 0.0035 0.0923 -0.0934 0.3009 -1.7741 -0.0000 -1.3918
10 F :dxx -0.0006 -0.0009 0.0021 -0.0307 -0.0069 0.0063 -0.0532
11 F :dyy -0.0006 -0.0009 0.0021 -0.0307 -0.0069 -0.0063 -0.0532
12 F :dzz -0.0001 0.0051 -0.0044 -0.0293 0.0005 -0.0000 -0.0030
13 F :dxx -0.0000 -0.0081 0.0060 -0.0575 -0.0122 0.0247 -0.1167
14 F :dyy -0.0000 -0.0081 0.0060 -0.0575 -0.0122 -0.0247 -0.1167
15 F :dzz -0.0005 0.0284 -0.0235 -0.0688 -0.1132 0.0000 -0.3042
16 F :dxx -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 0.2975 -1.0578
17 F :dyy -0.0001 -0.0000 -0.0082 -0.5536 -0.2213 -0.2975 -1.0578
18 F :dzz -0.0001 0.0051 -0.0205 -0.5613 -0.0047 0.0000 -0.1232
22 F :fxxz -0.0003 -0.0057 0.0022 0.0953 -0.1328 -0.0003 -0.1551
23 F :fyyz -0.0003 -0.0057 0.0022 0.0953 -0.1328 0.0003 -0.1551
24 F :fzzz -0.0003 -0.0086 0.0044 0.0953 -0.1885 0.0000 -0.3368
25 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 -0.0059 -0.0193
26 F :g500 -0.0002 0.0010 -0.0006 -0.0203 -0.0077 0.0000 -0.0387
27 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 -0.0040 -0.0313
28 F :g500 -0.0001 0.0005 -0.0003 -0.0102 -0.0039 0.0059 -0.0193
29 F :g500 -0.0001 -0.0006 0.0006 -0.0202 -0.0044 0.0040 -0.0313
30 F :g500 -0.0000 -0.0007 0.0004 -0.0092 0.0063 -0.0000 0.0103
Orbital 8 9 10 11 12 13
1 F :s -0.1882 -0.0576 0.0000 0.1576 -0.3627 -0.0000
2 F :s -1.0808 -0.2565 0.0000 0.3777 -0.7950 -0.0000
3 F :s 1.4693 -0.2543 0.0000 -4.4504 4.0522 0.0000
4 F :s -2.4469 -4.0645 -0.0000 4.8863 -7.8920 -0.0000
5 F :s -2.4000 0.7671 -0.0000 1.9101 -2.1682 -0.0000
6 F :pz -0.4773 0.1299 0.0000 0.0217 0.2833 -0.0000
7 F :pz -0.5295 3.0028 0.0000 0.0164 0.0328 -0.0000
8 F :pz 3.0454 -10.7353 -0.0000 2.8541 1.4486 0.0000
9 F :pz -0.7303 -0.3419 -0.0000 -1.1145 -0.4852 0.0000
10 F :dxx 0.0553 0.0069 -0.0291 -0.0762 0.1453 -0.0632
11 F :dyy 0.0553 0.0069 0.0291 -0.0762 0.1453 0.0632
12 F :dzz 0.0771 0.0747 0.0000 -0.0215 0.1761 -0.0000
13 F :dxx 0.1168 0.0607 -0.0220 -0.1865 0.3647 -0.0217
14 F :dyy 0.1168 0.0607 0.0220 -0.1865 0.3647 0.0217
15 F :dzz -0.0052 -0.5794 0.0000 -1.0751 -0.0438 0.0000
16 F :dxx 0.7631 -0.5194 0.1646 -1.1841 1.0114 0.1620
17 F :dyy 0.7631 -0.5194 -0.1646 -1.1841 1.0114 -0.1620
18 F :dzz 1.4046 2.3208 0.0000 0.1402 1.7795 0.0000
19 F :fxxz -0.0177 0.0287 -0.0193 -0.0261 -0.0296 0.0226
20 F :fyyz -0.0177 0.0287 0.0193 -0.0261 -0.0296 -0.0226
21 F :fzzz -0.0129 0.0585 0.0000 -0.0024 -0.0148 0.0000
22 F :fxxz -0.2938 1.2370 0.2594 -0.2738 -0.2006 -0.1966
23 F :fyyz -0.2938 1.2370 -0.2594 -0.2738 -0.2006 0.1966
24 F :fzzz -0.4055 0.8784 0.0000 -0.7942 -0.4834 -0.0000
25 F :g500 0.0184 -0.0015 -0.0203 -0.0392 0.0475 -0.0413
26 F :g500 0.0369 -0.0031 0.0000 -0.0783 0.0951 0.0000
27 F :g500 0.0413 0.0225 -0.0149 -0.0524 0.1101 -0.0485
28 F :g500 0.0184 -0.0015 0.0203 -0.0392 0.0475 0.0413
29 F :g500 0.0413 0.0225 0.0149 -0.0524 0.1101 0.0485
30 F :g500 0.0350 0.0720 0.0000 0.0465 0.0917 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591
2 F :px 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398
3 F :px -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995
4 F :px -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562
5 F :dxz -0.0075 0.0057 0.0155 -0.0001 -0.0000 0.1182 0.0157
6 F :dxz -0.0317 0.0149 0.0513 0.0233 0.0000 0.1394 0.0533
7 F :dxz -0.0163 0.0041 0.7680 -0.2180 -0.0000 -0.5735 0.0086
8 F :fxxx -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705
9 F :fxyy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705
10 F :fxzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759
11 F :fxxx 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512
12 F :fxyy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512
13 F :fxzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368
14 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056
15 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056
16 F :g500 -0.0006 0.0007 -0.0061 0.0033 -0.0000 0.0558 0.0046
Orbital 8 9 10 11
1 F :px 0.0488 0.0000 -1.5854 4.9801
2 F :px 0.7068 -0.0000 0.7586 -2.4293
3 F :px -0.7986 -0.0000 0.9859 -5.4310
4 F :px -0.0194 -0.0000 0.3755 -1.0111
5 F :dxz -0.0461 0.0000 0.0683 0.0314
6 F :dxz -0.1555 -0.0000 -1.5177 -1.1259
7 F :dxz 0.6550 0.0000 -0.2064 -0.0758
8 F :fxxx -0.0185 0.0132 -0.0647 0.0190
9 F :fxyy -0.0185 -0.0396 -0.0647 0.0190
10 F :fxzz 0.0557 -0.0000 0.1807 0.1204
11 F :fxxx 0.3017 -0.0254 -0.0539 0.5251
12 F :fxyy 0.3017 0.0761 -0.0539 0.5251
13 F :fxzz -0.5840 0.0000 -0.0670 0.5478
14 F :g500 -0.0477 -0.1276 0.3122 0.1666
15 F :g500 -0.0477 0.3827 0.3122 0.1666
16 F :g500 -0.0340 0.0000 0.0791 0.1222
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6969 -0.2404 -0.0501 -0.6649 0.0000 0.3240 -0.5591
2 F :py 0.0004 0.4316 -0.4760 -1.4512 -0.0000 0.1592 1.2398
3 F :py -0.0512 -2.0833 2.3575 6.1979 -0.0000 -0.5966 -6.7995
4 F :py -0.0989 0.9741 -0.3639 -0.5742 -0.0000 -0.0117 0.6562
5 F :dyz -0.0075 0.0057 0.0155 -0.0001 0.0000 0.1182 0.0157
6 F :dyz -0.0317 0.0149 0.0513 0.0233 -0.0000 0.1394 0.0533
7 F :dyz -0.0163 0.0041 0.7680 -0.2180 0.0000 -0.5735 0.0086
8 F :fxxy -0.0002 0.0117 -0.0085 -0.0298 -0.0377 -0.0044 0.0705
9 F :fyyy -0.0002 0.0117 -0.0085 -0.0298 0.0126 -0.0044 0.0705
10 F :fyzz 0.0041 0.0104 -0.0094 -0.0379 0.0000 -0.0133 0.0759
11 F :fxxy 0.0004 0.2230 -0.2232 -0.6964 0.3992 0.0323 1.0512
12 F :fyyy 0.0004 0.2230 -0.2232 -0.6964 -0.1331 0.0323 1.0512
13 F :fyzz 0.0071 0.2163 -0.2462 -0.6878 0.0000 -0.0096 0.9368
14 F :g500 0.0006 0.0014 -0.0174 0.0017 -0.0017 0.0814 0.0056
15 F :g500 0.0006 0.0014 -0.0174 0.0017 0.0006 0.0814 0.0056
16 F :g500 -0.0006 0.0007 -0.0061 0.0033 0.0000 0.0558 0.0046
Orbital 8 9 10 11
1 F :py 0.0488 0.0000 -1.5854 4.9801
2 F :py 0.7068 0.0000 0.7586 -2.4293
3 F :py -0.7986 -0.0000 0.9859 -5.4310
4 F :py -0.0194 -0.0000 0.3755 -1.0111
5 F :dyz -0.0461 0.0000 0.0683 0.0314
6 F :dyz -0.1555 -0.0000 -1.5177 -1.1259
7 F :dyz 0.6550 0.0000 -0.2064 -0.0758
8 F :fxxy -0.0185 -0.0396 -0.0647 0.0190
9 F :fyyy -0.0185 0.0132 -0.0647 0.0190
10 F :fyzz 0.0557 -0.0000 0.1807 0.1204
11 F :fxxy 0.3017 0.0761 -0.0539 0.5251
12 F :fyyy 0.3017 -0.0254 -0.0539 0.5251
13 F :fyzz -0.5840 0.0000 -0.0670 0.5478
14 F :g500 -0.0477 0.3827 0.3122 0.1666
15 F :g500 -0.0477 -0.1276 0.3122 0.1666
16 F :g500 -0.0340 0.0000 0.0791 0.1222
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0125 -0.0582 0.1264 -0.0000 -0.0287 -0.1781 -0.0147
2 F :dxy 0.0494 -0.0440 0.0434 0.0000 0.1601 4.0138 0.1118
3 F :dxy 0.5950 0.3291 -0.3240 0.0000 0.0886 0.0860 -0.0022
4 F :fxyz -0.0049 -0.0387 -0.0452 0.0000 -0.2739 -0.0246 0.7791
5 F :fxyz -0.0006 0.5188 0.3932 -0.0000 0.1467 -0.0215 -0.3448
6 F :g500 -0.0118 -0.0407 0.0827 -0.1974 -0.1021 -0.5026 -0.0653
7 F :g500 -0.0118 -0.0407 0.0827 0.1974 -0.1021 -0.5026 -0.0653
8 F :g500 -0.0080 -0.0297 0.0969 -0.0000 0.3247 -0.5199 0.2027
Orbital 8
1 F :dxy -3.7855
2 F :dxy 15.3460
3 F :dxy -0.4220
4 F :fxyz -0.0185
5 F :fxyz 0.0216
6 F :g500 -1.6413
7 F :g500 -1.6413
8 F :g500 -1.6300
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7088 -0.0027 -0.0219 0.1011 0.0192 -0.0000 0.0636
2 F :s 0.0083 0.6319 -0.2853 0.2367 -0.3304 -0.0000 0.1454
3 F :s 0.0002 0.0030 0.3921 -1.4515 -0.6761 0.0000 -0.6886
4 F :s -0.0006 0.0292 -4.2466 -7.0972 10.7352 0.0000 -20.9883
5 F :s -0.0037 0.1062 -9.8427 23.2949 10.2327 -0.0000 6.2649
6 F :pz -0.0145 0.3201 -0.0643 -0.1770 0.3573 -0.0000 0.9531
7 F :pz 0.0099 -0.0012 -0.4059 -0.5170 0.9704 0.0000 -1.9817
8 F :pz 0.0017 -0.0674 5.3880 4.8914 -12.4660 -0.0000 22.7613
9 F :pz 0.0037 -0.0502 3.7226 -4.9404 -3.2275 0.0000 -0.3883
10 F :dxx -0.0006 0.0026 0.0103 -0.0382 -0.0246 -0.0016 -0.0195
11 F :dyy -0.0006 0.0026 0.0103 -0.0382 -0.0246 0.0016 -0.0195
12 F :dzz 0.0002 -0.0011 0.0004 -0.0400 0.0149 0.0000 -0.0369
13 F :dxx 0.0003 0.0023 0.0286 -0.0933 -0.0679 -0.0368 -0.0388
14 F :dyy 0.0003 0.0023 0.0286 -0.0933 -0.0679 0.0368 -0.0388
15 F :dzz -0.0027 -0.0017 -0.0455 -0.2367 0.1512 0.0000 -0.4372
16 F :dxx 0.0004 0.0088 0.2253 -1.7161 -0.2435 -0.5722 -1.6123
17 F :dyy 0.0004 0.0088 0.2253 -1.7161 -0.2435 0.5722 -1.6123
18 F :dzz 0.0007 -0.0036 -0.8778 -2.5534 2.5233 0.0000 -5.6148
19 F :fxxz -0.0003 0.0001 -0.0061 -0.0058 0.0146 -0.0051 -0.0293
20 F :fyyz -0.0003 0.0001 -0.0061 -0.0058 0.0146 0.0051 -0.0293
21 F :fzzz -0.0002 0.0006 0.0023 0.0086 -0.0070 -0.0000 0.0175
22 F :fxxz 0.0003 0.0032 -0.2469 -0.2475 0.5707 0.0514 -1.0766
23 F :fyyz 0.0003 0.0032 -0.2469 -0.2475 0.5707 -0.0514 -1.0766
24 F :fzzz 0.0005 0.0045 -0.1400 -0.1654 0.3193 0.0000 -0.6875
25 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 0.0095 -0.0015
26 F :g500 -0.0002 0.0007 0.0115 -0.0283 -0.0224 0.0000 -0.0031
27 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 0.0015 -0.0175
28 F :g500 -0.0001 0.0004 0.0058 -0.0142 -0.0112 -0.0095 -0.0015
29 F :g500 0.0000 0.0003 0.0048 -0.0255 -0.0062 -0.0015 -0.0175
30 F :g500 0.0001 -0.0001 -0.0082 -0.0199 0.0218 0.0000 -0.0459
Orbital 8 9 10 11 12
1 F :s -0.2189 -0.0094 0.0000 -0.3709 -0.0218
2 F :s -1.3891 -0.0939 0.0000 -0.7224 -0.2044
3 F :s 3.3964 -0.2838 -0.0000 8.1031 -0.5883
4 F :s -6.5257 41.0034 -0.0000 -12.7279 -13.1907
5 F :s -23.9221 0.9353 0.0000 -18.4155 6.7405
6 F :pz 0.1913 0.6905 0.0000 -0.0407 0.5353
7 F :pz -0.1083 5.9030 -0.0000 0.3703 -4.7536
8 F :pz 6.0853 -53.1398 0.0000 1.1331 24.4659
9 F :pz 4.7769 -1.5200 -0.0000 3.1487 -1.1976
10 F :dxx 0.0812 -0.0165 -0.0597 0.1796 -0.0002
11 F :dyy 0.0812 -0.0165 0.0597 0.1796 -0.0002
12 F :dzz 0.0589 0.0423 -0.0000 0.1576 0.0100
13 F :dxx 0.2391 -0.0787 -0.0391 0.6075 0.0266
14 F :dyy 0.2391 -0.0787 0.0391 0.6075 0.0266
15 F :dzz 0.2678 0.8956 -0.0000 0.9158 -0.5014
16 F :dxx 2.6114 1.9032 0.5288 3.0919 -1.9482
17 F :dyy 2.6114 1.9032 -0.5288 3.0919 -1.9482
18 F :dzz 0.7021 9.4597 -0.0000 2.2253 -3.9165
19 F :fxxz -0.0022 0.0820 0.0226 0.0011 -0.0656
20 F :fyyz -0.0022 0.0820 -0.0226 0.0011 -0.0656
21 F :fzzz -0.0090 -0.0397 0.0000 -0.0169 0.0268
22 F :fxxz -0.1744 2.9052 -0.3812 0.2557 -1.3964
23 F :fyyz -0.1744 2.9052 0.3812 0.2557 -1.3964
24 F :fzzz -0.0515 2.0671 -0.0000 0.1209 -1.8966
25 F :g500 0.0358 -0.0167 -0.0396 0.0754 -0.0031
26 F :g500 0.0717 -0.0333 -0.0000 0.1509 -0.0062
27 F :g500 0.0508 0.0059 -0.0073 0.1191 -0.0067
28 F :g500 0.0358 -0.0167 0.0396 0.0754 -0.0031
29 F :g500 0.0508 0.0059 0.0073 0.1191 -0.0067
30 F :g500 0.0125 0.0872 -0.0000 0.0607 -0.0066
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574
2 F :px 0.0089 -0.5930 1.0435 -2.6235 1.2989 -0.0000 1.9726
3 F :px 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174
4 F :px 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410
5 F :dxz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299
6 F :dxz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158
7 F :dxz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418
8 F :fxxx 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640
9 F :fxyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640
10 F :fxzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538
11 F :fxxx 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139
12 F :fxyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139
13 F :fxzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306
14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144
15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144
16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921
Orbital 8 9 10 11
1 F :px -0.1949 2.3038 -0.0000 4.0329
2 F :px -0.7073 -0.3679 0.0000 -1.6048
3 F :px -1.6795 -1.6427 0.0000 -7.0668
4 F :px -0.6014 -0.0251 0.0000 -0.9062
5 F :dxz 0.3728 -0.1000 -0.0000 -0.0818
6 F :dxz 0.1024 -0.5613 0.0000 1.7866
7 F :dxz 2.4152 -1.3465 -0.0000 1.0732
8 F :fxxx -0.0174 0.0439 -0.0013 -0.0369
9 F :fxyy -0.0174 0.0439 0.0040 -0.0369
10 F :fxzz -0.0138 0.1061 -0.0000 0.1653
11 F :fxxx -0.0937 0.2779 -0.0470 0.6552
12 F :fxyy -0.0937 0.2779 0.1411 0.6552
13 F :fxzz -1.5605 1.1675 0.0000 0.1270
14 F :g500 0.2148 0.1061 0.1795 -0.2545
15 F :g500 0.2148 0.1061 -0.5385 -0.2545
16 F :g500 0.2853 -0.3997 -0.0000 -0.0398
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7720 0.3769 0.5548 -0.2667 -0.5419 -0.0000 -0.4574
2 F :py 0.0089 -0.5930 1.0435 -2.6235 1.2989 0.0000 1.9726
3 F :py 0.0319 2.4050 -2.3330 13.9950 -1.7883 0.0000 -13.0174
4 F :py 0.2239 -2.4372 1.7642 -0.1575 1.4418 0.0000 0.3410
5 F :dyz 0.0030 0.0094 -0.0423 -0.0370 -0.0582 -0.0000 0.0299
6 F :dyz 0.0060 -0.0209 0.0159 -0.0277 0.2119 0.0000 -0.0158
7 F :dyz -0.0062 0.2841 -2.2366 -3.7619 -2.5704 -0.0000 3.0418
8 F :fxxy 0.0005 -0.0111 0.0190 -0.0314 0.0396 -0.0431 0.0640
9 F :fyyy 0.0005 -0.0111 0.0190 -0.0314 0.0396 0.0144 0.0640
10 F :fyzz -0.0000 -0.0094 0.0163 -0.0175 0.0452 -0.0000 0.0538
11 F :fxxy 0.0039 -0.2579 0.4052 -1.1675 0.5734 0.5336 1.4139
12 F :fyyy 0.0039 -0.2579 0.4052 -1.1675 0.5734 -0.1779 1.4139
13 F :fyzz 0.0044 -0.3278 0.7850 -0.6243 1.6457 0.0000 0.3306
14 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 -0.0046 0.0144
15 F :g500 -0.0002 0.0051 -0.0174 -0.0088 -0.0470 0.0015 0.0144
16 F :g500 -0.0000 0.0098 -0.0498 -0.0731 -0.1303 -0.0000 0.0921
Orbital 8 9 10 11
1 F :py -0.1949 2.3038 0.0000 4.0329
2 F :py -0.7073 -0.3679 0.0000 -1.6048
3 F :py -1.6795 -1.6427 0.0000 -7.0668
4 F :py -0.6014 -0.0251 0.0000 -0.9062
5 F :dyz 0.3728 -0.1000 -0.0000 -0.0818
6 F :dyz 0.1024 -0.5613 0.0000 1.7866
7 F :dyz 2.4152 -1.3465 -0.0000 1.0732
8 F :fxxy -0.0174 0.0439 0.0040 -0.0369
9 F :fyyy -0.0174 0.0439 -0.0013 -0.0369
10 F :fyzz -0.0138 0.1061 -0.0000 0.1653
11 F :fxxy -0.0937 0.2779 0.1411 0.6552
12 F :fyyy -0.0937 0.2779 -0.0470 0.6552
13 F :fyzz -1.5605 1.1675 0.0000 0.1270
14 F :g500 0.2148 0.1061 -0.5385 -0.2545
15 F :g500 0.2148 0.1061 0.1795 -0.2545
16 F :g500 0.2853 -0.3997 -0.0000 -0.0398
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0032 0.1195 -0.1362 -0.0000 -0.0381 0.2558 -0.1576
2 F :dxy 0.0735 0.0782 0.1027 0.0000 2.3048 -3.3299 1.5231
3 F :dxy 1.1444 -1.0575 -0.4886 0.0000 0.5714 0.3286 -0.1512
4 F :fxyz 0.0103 -0.0452 -0.0685 -0.0000 0.2540 0.4741 0.7015
5 F :fxyz -0.1027 0.7625 1.3389 0.0000 -0.9034 -0.8941 0.4215
6 F :g500 -0.0190 0.0791 -0.0816 -0.2116 -0.3341 0.4019 -0.1496
7 F :g500 -0.0190 0.0791 -0.0816 0.2116 -0.3341 0.4019 -0.1496
8 F :g500 -0.0031 0.0146 -0.1256 -0.0000 0.2664 0.7629 -0.8245
Orbital 8
1 F :dxy -3.7964
2 F :dxy 15.3147
3 F :dxy -0.4879
4 F :fxyz 0.0312
5 F :fxyz -0.0416
6 F :g500 -1.6258
7 F :g500 -1.6258
8 F :g500 -1.6342
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Wed Jan 22 20:00:34 2020
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -198.2654153951072544
Iter. 1: Coupled cluster CC2 energy : -198.2653861642347124
Iter. 2: Coupled cluster CC2 energy : -198.2673603964238112
Iter. 3: Coupled cluster CC2 energy : -198.2675597677208543
Iter. 4: Coupled cluster CC2 energy : -198.2675001061061266
Iter. 5: Coupled cluster CC2 energy : -198.2674969175040189
Iter. 6: Coupled cluster CC2 energy : -198.2674982357961539
Iter. 7: Coupled cluster CC2 energy : -198.2674982671400130
Iter. 8: Coupled cluster CC2 energy : -198.2674982299631381
Iter. 9: Coupled cluster CC2 energy : -198.2674982303424258
CC2 energy converged to within 0.10D-07 is -198.267498230342
Final 2-norm of the CC vector function: 1.96711070D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6589729126
Total MP2 energy: -198.2654153951
Total CC2 energy: -198.2674982303
+--------------------------------------------+
! 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.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7036971483 19.1485734692
2 0.7816643415 21.2701687201
3 1.1019102060 29.9845019810
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.563801082064742
@@ 1 2 -197.485833888830001
@@ 1 3 -197.165588024319703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4844 %
Double Excitation Contribution : 2.5156 %
||T1||/||T2|| : 6.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.696228 |
| 7 7 | 1 1 | 183 | | -0.696228 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053675 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4949 %
Double Excitation Contribution : 3.5051 %
||T1||/||T2|| : 5.2469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.684777 |
| 7 7 | 1 1 | 183 | | 0.684777 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.057001 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.094475 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.057001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3289 %
Double Excitation Contribution : 3.6711 %
||T1||/||T2|| : 5.1224
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 | | 0.956274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.044862 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.063848 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.063848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038320
--------------------------
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.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6678315073 18.1726197328
2 0.6883465696 18.7308629748
3 1.0381645911 28.2498955626
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.599666723035625
@@ 1 2 -197.579151660748352
@@ 1 3 -197.229333639203901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1688 %
Double Excitation Contribution (+/-): 0.4072 % / 0.4240 %
||T1||/||T2|| : 10.9229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.694980 |
| 7 7 | 1 1 | 183 | | 0.694980 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.038433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.2732 % / 0.6726 %
||T1||/||T2|| : 10.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.700292 |
| 7 7 | 1 1 | 183 | | 0.700292 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.044021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8613 %
Double Excitation Contribution (+/-): 0.3853 % / 0.7534 %
||T1||/||T2|| : 9.3178
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 | | 0.948633 |
| 5 5 | 1 2 | 140 | | 0.223610 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | 0.022133 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.030110 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | 0.022133 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.030110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021342
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4290323348 11.6745637016
2 1.0129327744 27.5633029034
3 1.1130133820 30.2866347682
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.838465895509898
@@ 2 2 -197.254565455931470
@@ 2 3 -197.154484848350478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2798 %
Double Excitation Contribution : 3.7202 %
||T1||/||T2|| : 5.0872
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 | | 0.977446 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.041605 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.090020 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.075910 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.040803 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.039107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6774 %
Double Excitation Contribution : 3.3226 %
||T1||/||T2|| : 5.3942
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 | | 0.959101 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.062837 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.036693 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.081144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2663 %
Double Excitation Contribution : 3.7337 %
||T1||/||T2|| : 5.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.971896 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.065186 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.061522 |
| 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.057981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038646
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4164235644 11.3314616053
2 0.9869439905 26.8561121195
3 1.1033298742 30.0231331174
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.851074665931918
@@ 2 2 -197.280554239832128
@@ 2 3 -197.164168356133729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7458 %
Double Excitation Contribution (+/-): 0.4048 % / 0.8495 %
||T1||/||T2|| : 8.8730
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 | | 0.986810 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.040371 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.033206 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.037773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9960 %
Double Excitation Contribution (+/-): 0.3213 % / 0.6827 %
||T1||/||T2|| : 9.9299
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 | | 0.940696 |
| 5 6 | 3 1 | 113 | | -0.211151 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | 0.023380 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.029855 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.030019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7368 %
Double Excitation Contribution (+/-): 0.3985 % / 0.8647 %
||T1||/||T2|| : 8.8409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960477 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.024732 |
| 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.032543 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.026027 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.030086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022479
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4290323348 11.6745637016
2 1.0129327744 27.5633029034
3 1.1130133820 30.2866347682
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.838465895509898
@@ 3 2 -197.254565455931441
@@ 3 3 -197.154484848350393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2798 %
Double Excitation Contribution : 3.7202 %
||T1||/||T2|| : 5.0872
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 | | 0.977446 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.041605 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.075910 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.090020 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.040803 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.039107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6774 %
Double Excitation Contribution : 3.3226 %
||T1||/||T2|| : 5.3942
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 | | 0.959101 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.036693 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.062837 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.081144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2663 %
Double Excitation Contribution : 3.7337 %
||T1||/||T2|| : 5.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.971896 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.061522 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.065186 |
| 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.057981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038646
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4164235644 11.3314616053
2 0.9869439905 26.8561121195
3 1.1033298742 30.0231331174
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.851074665931918
@@ 3 2 -197.280554239832128
@@ 3 3 -197.164168356133644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7458 %
Double Excitation Contribution (+/-): 0.4048 % / 0.8495 %
||T1||/||T2|| : 8.8730
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 | | 0.986810 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.037773 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.040371 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.033206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9960 %
Double Excitation Contribution (+/-): 0.3213 % / 0.6827 %
||T1||/||T2|| : 9.9299
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 | | 0.940696 |
| 5 7 | 3 1 | 121 | | -0.211151 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.029855 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.030019 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | -0.023380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7368 %
Double Excitation Contribution (+/-): 0.3985 % / 0.8647 %
||T1||/||T2|| : 8.8409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960477 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.026027 |
| 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.030086 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.024732 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.032543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022479
*******************************************************************************
--------------------------
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. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7026738267 19.1207274719
2 0.7036970190 19.1485699524
3 1.2417201631 33.7889244404
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.564824403669917
@@ 4 2 -197.563801211307748
@@ 4 3 -197.025778067205039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0710 %
Double Excitation Contribution : 2.9290 %
||T1||/||T2|| : 5.7569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.694334 |
| 7 6 | 1 1 | 71 | | -0.694334 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048791 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.048791 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.048791 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.048791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8309 %
Double Excitation Contribution : 3.1691 %
||T1||/||T2|| : 5.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.693890 |
| 7 6 | 1 1 | 71 | | 0.693890 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.055634 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.051354 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051354 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.055634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196805
Printed all double excitations greater than 0.035604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5471 %
Double Excitation Contribution : 5.4529 %
||T1||/||T2|| : 4.1640
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 | | 0.685518 |
| 3 2 | 1 1 | 25 | | 0.685518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 23 2 2 | 11 50 | 26227 | 0.049983 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | 29167 | 0.049983 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | 0.054388 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | 0.054388 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.051000 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.051000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046703
*******************************************************************************
--------------------------
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. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6883468172 18.7308697119
2 0.7028564012 19.1256955775
3 1.2341871246 33.5839400352
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.579151413166613
@@ 4 2 -197.564641829142289
@@ 4 3 -197.033311105715370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.2732 % / 0.6725 %
||T1||/||T2|| : 10.2343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.700292 |
| 7 6 | 1 1 | 71 | | 0.700292 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023083 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.020936 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.020936 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9623 %
Double Excitation Contribution (+/-): 0.2843 % / 0.7534 %
||T1||/||T2|| : 9.7656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.701139 |
| 7 6 | 1 1 | 71 | | 0.701139 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.026803 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.022475 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022475 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2299 %
Double Excitation Contribution (+/-): 0.5061 % / 1.2640 %
||T1||/||T2|| : 7.4493
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 | | 0.697117 |
| 3 2 | 1 1 | 25 | | 0.697117 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | -0.027581 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | -0.027581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198222
Printed all double excitations greater than 0.026609
*******************************************************************************
--------------------------
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.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4711666504 12.8210967518
2 0.4918124572 13.3828977325
3 1.0537406708 28.6737422499
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.796331579909861
@@ 5 2 -197.775685773129652
@@ 5 3 -197.213757559574788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8982 %
Double Excitation Contribution : 3.1018 %
||T1||/||T2|| : 5.5892
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 | | 0.694489 |
| 3 7 | 1 1 | 184 | | -0.694489 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.041246 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.038390 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.057721 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.038390 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.041246 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.057721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5932 %
Double Excitation Contribution : 3.4068 %
||T1||/||T2|| : 5.3247
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 | | 0.693809 |
| 3 7 | 1 1 | 184 | | 0.693809 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.046876 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.038961 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.058777 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.038961 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046876 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.058777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7881 %
Double Excitation Contribution : 4.2119 %
||T1||/||T2|| : 4.7689
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 | | 0.961909 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.046226 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.073997 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.073997 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041046
*******************************************************************************
--------------------------
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.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4437355884 12.0746595828
2 0.4621306921 12.5752158168
3 1.0300178953 28.0282126934
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.823762641972991
@@ 5 2 -197.805367538283690
@@ 5 3 -197.237480334995837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0517 %
Double Excitation Contribution (+/-): 0.3282 % / 0.6201 %
||T1||/||T2|| : 10.2203
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 | | 0.698949 |
| 3 7 | 1 1 | 184 | | 0.698949 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.019777 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.020180 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023680 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.020180 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023680 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.019777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9710 %
Double Excitation Contribution (+/-): 0.3146 % / 0.7144 %
||T1||/||T2|| : 9.8072
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 | | -0.701153 |
| 3 7 | 1 1 | 184 | | 0.701153 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.023044 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024173 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.023044 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6356 %
Double Excitation Contribution (+/-): 0.4817 % / 0.8827 %
||T1||/||T2|| : 8.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.219531 |
| 5 1 | 1 3 | 57 | | 0.952643 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.030512 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.035643 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.030512 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.035643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023362
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4295357593 11.6882625789
2 0.5792231688 15.7614641902
3 1.1758708770 31.9970742161
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.837962471016681
@@ 6 2 -197.688275061516094
@@ 6 3 -197.091627353315943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9326 %
Double Excitation Contribution : 3.0674 %
||T1||/||T2|| : 5.6215
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 | | 0.964460 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.038066 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.058725 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.035221 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.071674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5599 %
Double Excitation Contribution : 3.4401 %
||T1||/||T2|| : 5.2980
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 | | 0.962037 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.079295 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.038898 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.067462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2438 %
Double Excitation Contribution : 2.7562 %
||T1||/||T2|| : 5.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.646898 |
| 4 7 | 1 1 | 139 | | -0.646898 |
| 5 2 | 1 1 | 46 | | -0.327752 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 16 8 3 2 | 72 23 | 4428 | 0.010281 |
| 5 2 1 1 | 26 13 2 3 | 54 43 | 8370 | 0.007669 |
| 5 2 1 1 | 23 13 3 3 | 79 43 | 8395 | 0.007669 |
| 5 2 1 1 | 2 14 1 3 | 2 44 | 8516 | -0.007485 |
| 5 2 1 1 | 27 14 1 3 | 27 44 | 8541 | -0.007485 |
| 5 2 1 1 | 9 14 3 3 | 65 44 | 8579 | -0.007202 |
| 6 2 2 1 | 13 8 1 2 | 97 23 | 4453 | 0.010281 |
| 6 2 2 1 | 12 15 1 3 | 96 45 | 8808 | -0.012812 |
| 1 2 5 1 | 21 8 1 2 | 135 23 | 4491 | 0.008358 |
| 1 2 5 1 | 25 9 2 2 | 166 24 | 4720 | 0.008125 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.007841 |
| 1 2 5 1 | 7 15 1 3 | 121 45 | 8833 | -0.012812 |
| 1 2 5 1 | 18 15 2 3 | 159 45 | 8871 | -0.010737 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.008061 |
| 3 2 7 1 | 8 9 1 2 | 191 24 | 4745 | 0.008125 |
| 5 1 1 2 | 8 18 2 1 | 36 63 | 12312 | -0.015953 |
| 5 1 1 2 | 5 18 3 1 | 61 63 | 12337 | -0.012931 |
| 5 1 1 2 | 9 19 1 1 | 9 64 | 12483 | -0.007272 |
| 5 1 1 2 | 19 19 2 1 | 47 64 | 12521 | -0.006747 |
| 6 1 2 2 | 15 18 1 1 | 99 63 | 12375 | -0.017828 |
| 2 1 6 2 | 14 18 1 1 | 182 63 | 12458 | -0.009072 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | 14502 | -0.011375 |
| 5 4 1 3 | 17 2 3 1 | 73 74 | 14527 | -0.014398 |
| 5 4 1 3 | 21 3 1 1 | 21 75 | 14673 | -0.008298 |
| 7 4 3 3 | 12 2 1 1 | 111 74 | 14565 | -0.012072 |
| 5 6 1 5 | 14 10 2 2 | 42 105 | 20634 | 0.014604 |
| 5 6 1 5 | 11 10 3 2 | 67 105 | 20659 | 0.014604 |
| 5 6 1 5 | 4 12 1 2 | 4 107 | 20992 | 0.007552 |
| 5 6 1 5 | 1 12 2 2 | 29 107 | 21017 | -0.007740 |
| 5 6 1 5 | 4 13 2 2 | 32 108 | 21218 | 0.007349 |
| 5 6 1 5 | 1 13 3 2 | 57 108 | 21243 | 0.007349 |
| 7 6 3 5 | 6 10 1 2 | 105 105 | 20697 | 0.014890 |
| 1 6 5 5 | 6 11 1 2 | 120 106 | 20910 | -0.007311 |
| 1 6 5 5 | 22 11 1 2 | 136 106 | 20926 | -0.009595 |
| 5 5 1 6 | 24 15 1 1 | 24 125 | 24576 | 0.011146 |
| 5 5 1 6 | 21 15 2 1 | 49 125 | 24601 | 0.007273 |
| 5 5 1 6 | 7 16 2 1 | 35 126 | 24785 | -0.010745 |
| 5 5 1 6 | 10 16 2 1 | 38 126 | 24788 | -0.010363 |
| 5 5 1 6 | 7 16 3 1 | 63 126 | 24813 | 0.009731 |
| 5 5 1 6 | 14 18 1 1 | 14 128 | 25160 | -0.008399 |
| 5 5 1 6 | 11 18 2 1 | 39 128 | 25185 | -0.007032 |
| 5 5 1 6 | 8 26 2 1 | 36 136 | 26766 | 0.010423 |
| 5 5 1 6 | 5 26 3 1 | 61 136 | 26791 | 0.014296 |
| 5 5 1 6 | 9 27 1 1 | 9 137 | 26937 | -0.012566 |
| 5 5 1 6 | 19 27 2 1 | 47 137 | 26975 | -0.009756 |
| 5 5 1 6 | 22 27 2 1 | 50 137 | 26978 | -0.009667 |
| 5 5 1 6 | 19 27 3 1 | 75 137 | 27003 | 0.010298 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.031941 |
| 6 5 2 6 | 7 17 1 1 | 91 127 | 25039 | -0.007193 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.019884 |
| 7 5 3 6 | 4 28 1 1 | 103 138 | 27229 | 0.007234 |
| 1 5 5 6 | 4 16 1 1 | 118 126 | 24868 | 0.019901 |
| 1 5 5 6 | 2 16 2 1 | 143 126 | 24893 | 0.014783 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | 27058 | 0.014879 |
| 1 5 5 6 | 14 27 2 1 | 155 137 | 27083 | 0.019997 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | 24722 | -0.012364 |
| 2 5 6 6 | 13 16 1 1 | 181 126 | 24931 | 0.012714 |
| 2 5 6 6 | 14 26 1 1 | 182 136 | 26912 | -0.010340 |
| 3 5 7 6 | 12 15 1 1 | 195 125 | 24747 | -0.010138 |
| 3 5 7 6 | 10 27 1 1 | 193 137 | 27121 | 0.010217 |
| 5 8 1 7 | 26 1 1 1 | 26 139 | 27350 | -0.007007 |
| 5 8 1 7 | 23 1 2 1 | 51 139 | 27375 | -0.008374 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.012288 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | 37829 | -0.010319 |
| 6 1 1 1 | 3 8 2 3 | 18 62 | 37832 | 0.008569 |
| 6 1 1 1 | 11 8 3 3 | 41 62 | 37855 | 0.016027 |
| 6 1 1 1 | 12 8 3 3 | 42 62 | 37856 | 0.006939 |
| 5 1 2 1 | 11 8 1 3 | 56 62 | 37870 | 0.013532 |
| 2 1 5 1 | 3 8 2 3 | 99 62 | 37913 | 0.013942 |
| 2 1 5 1 | 5 8 2 3 | 101 62 | 37915 | 0.009828 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.031263 |
| 1 1 6 1 | 17 8 1 3 | 128 62 | 37942 | -0.012758 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.027462 |
| 4 1 7 1 | 5 8 1 3 | 143 62 | 37957 | -0.011336 |
| 6 5 1 5 | 5 15 1 2 | 5 154 | 51251 | 0.015027 |
| 6 5 1 5 | 7 15 1 2 | 7 154 | 51253 | 0.014493 |
| 6 5 1 5 | 5 15 2 2 | 20 154 | 51266 | 0.013227 |
| 6 5 1 5 | 7 15 2 2 | 22 154 | 51268 | 0.013400 |
| 5 5 2 5 | 19 15 1 2 | 64 154 | 51310 | 0.009822 |
| 2 5 5 5 | 4 20 2 1 | 100 131 | 47988 | -0.009069 |
| 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.026760 |
| 2 5 5 5 | 11 15 1 2 | 92 154 | 51338 | -0.013218 |
| 2 5 5 5 | 12 15 1 2 | 93 154 | 51339 | 0.011948 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | 51352 | -0.022167 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | 51353 | -0.010897 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | 51354 | 0.010149 |
| 1 5 6 5 | 4 20 1 1 | 115 131 | 48003 | -0.008535 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | 51224 | 0.018217 |
| 1 5 6 5 | 15 14 1 2 | 126 153 | 51226 | -0.007967 |
| 1 5 6 5 | 17 14 1 2 | 128 153 | 51228 | 0.009725 |
| 6 7 1 7 | 10 6 2 1 | 25 188 | 56235 | 0.009822 |
| 5 7 2 7 | 7 6 1 1 | 52 188 | 56262 | -0.020963 |
| 5 7 2 7 | 8 6 1 1 | 53 188 | 56263 | -0.010816 |
| 5 7 2 7 | 9 6 1 1 | 54 188 | 56264 | 0.010081 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | -0.027964 |
| 5 7 2 7 | 23 6 1 1 | 68 188 | 56278 | -0.013299 |
| 5 7 2 7 | 24 6 1 1 | 69 188 | 56279 | 0.012016 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | 56149 | 0.018217 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | 56153 | 0.009725 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | 56176 | 0.012745 |
| 1 7 6 7 | 3 5 1 1 | 114 187 | 56178 | 0.013376 |
| 1 7 6 7 | 16 5 1 1 | 127 187 | 56191 | 0.015508 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | 56193 | 0.014517 |
| 7 7 1 6 | 6 7 2 1 | 21 77 | 68787 | -0.007967 |
| 8 7 1 5 | 6 13 2 2 | 14 108 | 82984 | -0.007193 |
| 4 7 5 5 | 1 12 2 1 | 63 92 | 81433 | -0.007552 |
| 4 7 5 5 | 6 11 2 2 | 68 106 | 82838 | 0.007846 |
| 3 7 6 5 | 14 11 1 1 | 84 91 | 81354 | -0.007311 |
| 3 7 6 5 | 4 12 1 1 | 74 92 | 81444 | -0.007740 |
| 2 7 7 5 | 13 11 1 1 | 98 91 | 81368 | -0.009595 |
| 8 5 1 7 | 4 12 1 1 | 4 130 | 85174 | -0.007234 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | 0.012062 |
| 6 5 3 7 | 9 10 1 1 | 48 128 | 85018 | 0.007750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.006641
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4142645226 11.2727110887
2 0.5764746232 15.6866724596
3 1.1310990405 30.7787705693
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.853233707752651
@@ 6 2 -197.691023607128216
@@ 6 3 -197.136399189887271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9988 %
Double Excitation Contribution (+/-): 0.3176 % / 0.6835 %
||T1||/||T2|| : 9.9440
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 | | 0.977797 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.025230 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029378 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.032027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8311 %
Double Excitation Contribution (+/-): 0.3669 % / 0.8020 %
||T1||/||T2|| : 9.1952
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 | | 0.977489 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.037486 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.030459 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.034095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3033 %
Double Excitation Contribution (+/-): 0.2212 % / 0.4755 %
||T1||/||T2|| : 11.9387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.699633 |
| 4 7 | 1 1 | 139 | | -0.699633 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 16 8 3 2 | 72 23 | (-) 4428 | 0.005606 |
| 5 2 1 1 | 26 13 2 3 | 54 43 | (-) 8370 | 0.003835 |
| 5 2 1 1 | 23 13 3 3 | 79 43 | (-) 8395 | 0.003835 |
| 5 2 1 1 | 2 14 1 3 | 2 44 | (-) 8516 | -0.003930 |
| 5 2 1 1 | 27 14 1 3 | 27 44 | (-) 8541 | -0.003930 |
| 6 2 2 1 | 13 8 1 2 | 97 23 | (-) 4453 | 0.005606 |
| 6 2 2 1 | 12 15 1 3 | 96 45 | (-) 8808 | -0.006843 |
| 7 2 3 1 | 15 10 1 2 | 114 25 | (-) 4866 | 0.003476 |
| 1 2 5 1 | 25 9 2 2 | 166 24 | (-) 4720 | 0.004288 |
| 1 2 5 1 | 25 10 1 2 | 139 25 | (-) 4891 | 0.003476 |
| 1 2 5 1 | 7 15 1 3 | 121 45 | (-) 8833 | -0.006843 |
| 3 2 7 1 | 8 9 1 2 | 191 24 | (-) 4745 | 0.004288 |
| 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | -0.007679 |
| 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | -0.006168 |
| 5 1 1 2 | 9 19 1 1 | 9 64 | (-) 12483 | -0.003539 |
| 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.004413 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | -0.005258 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | -0.006062 |
| 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | -0.007573 |
| 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | -0.004361 |
| 3 4 7 3 | 11 2 1 1 | 194 74 | (-) 14648 | -0.003487 |
| 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | 0.005990 |
| 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | 0.005990 |
| 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004798 |
| 5 6 1 5 | 3 12 1 2 | 3 107 | (-) 20991 | -0.004746 |
| 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | -0.004098 |
| 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | 0.004261 |
| 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | 0.004298 |
| 5 6 1 5 | 4 13 2 2 | 32 108 | (-) 21218 | 0.003743 |
| 5 6 1 5 | 1 13 3 2 | 57 108 | (-) 21243 | 0.003743 |
| 1 6 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.003968 |
| 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | -0.006121 |
| 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | 0.005392 |
| 5 5 1 6 | 24 15 1 1 | 24 125 | (-) 24576 | 0.004098 |
| 5 5 1 6 | 21 15 2 1 | 49 125 | (-) 24601 | 0.003875 |
| 5 5 1 6 | 10 16 2 1 | 38 126 | (-) 24788 | -0.004281 |
| 5 5 1 6 | 7 16 3 1 | 63 126 | (+) 24813 | 0.004530 |
| 5 5 1 6 | 7 16 3 1 | 63 126 | (-) 24813 | 0.004695 |
| 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | 0.003868 |
| 5 5 1 6 | 14 18 1 1 | 14 128 | (-) 25160 | -0.004596 |
| 5 5 1 6 | 11 18 2 1 | 39 128 | (-) 25185 | -0.003767 |
| 5 5 1 6 | 8 26 2 1 | 36 136 | (+) 26766 | 0.004970 |
| 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | -0.005165 |
| 5 5 1 6 | 22 27 2 1 | 50 137 | (-) 26978 | -0.004660 |
| 5 5 1 6 | 19 27 3 1 | 75 137 | (-) 27003 | 0.004246 |
| 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | -0.003706 |
| 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | -0.003874 |
| 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | -0.003754 |
| 1 5 5 6 | 2 16 2 1 | 143 126 | (-) 24893 | 0.003774 |
| 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.004529 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.007598 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | (-) 27058 | 0.003735 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | (+) 24722 | -0.005836 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | -0.005120 |
| 2 5 6 6 | 14 26 1 1 | 182 136 | (+) 26912 | -0.005328 |
| 2 5 6 6 | 14 26 1 1 | 182 136 | (-) 26912 | -0.004770 |
| 3 5 7 6 | 12 15 1 1 | 195 125 | (-) 24747 | -0.004725 |
| 3 5 7 6 | 1 16 1 1 | 184 126 | (-) 24934 | 0.003648 |
| 5 8 1 7 | 26 1 1 1 | 26 139 | (+) 27350 | -0.003533 |
| 5 8 1 7 | 26 1 1 1 | 26 139 | (-) 27350 | -0.003781 |
| 5 8 1 7 | 23 1 2 1 | 51 139 | (-) 27375 | -0.004610 |
| 5 1 2 1 | 22 9 1 3 | 67 63 | (+) 38027 | -0.003769 |
| 8 1 3 1 | 1 13 1 3 | 74 67 | (+) 38618 | 0.006881 |
| 2 1 5 1 | 10 10 1 3 | 91 64 | (+) 38197 | -0.003697 |
| 1 1 6 1 | 7 10 1 3 | 118 64 | (+) 38224 | 0.005132 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.003901 |
| 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | -0.008598 |
| 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.007733 |
| 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | -0.006934 |
| 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.007093 |
| 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | -0.004850 |
| 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.004819 |
| 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | 0.003459 |
| 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.014699 |
| 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.005561 |
| 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | -0.003725 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | -0.009983 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | 0.011540 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.004581 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.005019 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | 0.003973 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | -0.004378 |
| 2 5 5 5 | 1 17 1 2 | 82 156 | (+) 51620 | -0.003576 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | 0.006225 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | -0.009056 |
| 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.005148 |
| 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | -0.004850 |
| 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | -0.004819 |
| 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | 0.003459 |
| 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | 0.011704 |
| 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | 0.005040 |
| 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | -0.004409 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | 0.014535 |
| 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | 0.005540 |
| 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | -0.003695 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | 0.006225 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | -0.009056 |
| 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | -0.004252 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | (+) 56153 | 0.003576 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | -0.005148 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | (+) 56176 | 0.004595 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | -0.007426 |
| 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | -0.007170 |
| 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | -0.008106 |
| 1 7 6 7 | 17 5 1 1 | 128 187 | (+) 56192 | 0.005867 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | -0.007656 |
| 7 3 1 2 | 15 14 1 1 | 15 38 | (+) 63087 | -0.003769 |
| 3 3 5 2 | 11 14 2 1 | 107 38 | (+) 63179 | -0.003697 |
| 4 3 6 2 | 4 14 1 1 | 115 38 | (+) 63187 | 0.005132 |
| 7 2 1 3 | 8 1 2 1 | 23 40 | (+) 63387 | 0.006881 |
| 7 7 1 6 | 14 7 3 1 | 44 77 | (+) 68810 | -0.004365 |
| 7 7 1 6 | 15 7 3 1 | 45 77 | (+) 68811 | 0.005298 |
| 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | -0.007611 |
| 8 7 2 6 | 3 7 1 1 | 48 77 | (+) 68814 | 0.003536 |
| 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | 0.009983 |
| 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | 0.004581 |
| 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | -0.003973 |
| 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | 0.004252 |
| 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | 0.005258 |
| 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | -0.006121 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | 0.006105 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | -0.005392 |
| 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | -0.003868 |
| 7 7 2 5 | 9 12 1 2 | 33 107 | (+) 82903 | 0.003413 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | -0.004031 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | 0.004054 |
| 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.004098 |
| 3 7 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.003968 |
| 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | -0.004798 |
| 3 7 6 5 | 3 12 1 1 | 73 92 | (-) 81443 | -0.004746 |
| 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | 0.004298 |
| 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | 0.004261 |
| 3 7 6 5 | 6 8 1 2 | 76 103 | (+) 82546 | -0.003990 |
| 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | 0.004529 |
| 2 7 7 5 | 3 10 1 2 | 88 105 | (+) 82758 | 0.004530 |
| 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | -0.003874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.003339
*******************************************************************************
--------------------------
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.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4295357593 11.6882625789
2 0.5792231688 15.7614641902
3 1.1758708770 31.9970742161
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.837962471016681
@@ 7 2 -197.688275061516094
@@ 7 3 -197.091627353315943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9326 %
Double Excitation Contribution : 3.0674 %
||T1||/||T2|| : 5.6215
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 | | 0.964460 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.035221 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.058725 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.038066 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.071674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5599 %
Double Excitation Contribution : 3.4401 %
||T1||/||T2|| : 5.2980
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 | | 0.962037 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.038898 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.067462 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.079295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2438 %
Double Excitation Contribution : 2.7562 %
||T1||/||T2|| : 5.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.646898 |
| 4 6 | 1 1 | 112 | | -0.646898 |
| 5 3 | 1 1 | 54 | | -0.327752 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 14 8 3 2 | 70 23 | 4426 | 0.010281 |
| 5 3 1 1 | 24 8 3 2 | 80 23 | 4436 | -0.010281 |
| 5 3 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.007669 |
| 5 3 1 1 | 6 13 3 3 | 62 43 | 8378 | -0.007669 |
| 5 3 1 1 | 10 14 1 3 | 10 44 | 8524 | 0.007485 |
| 5 3 1 1 | 17 14 3 3 | 73 44 | 8587 | -0.007202 |
| 6 3 2 1 | 10 15 1 3 | 94 45 | 8806 | -0.012812 |
| 7 3 3 1 | 5 15 1 3 | 104 45 | 8816 | 0.012812 |
| 1 3 5 1 | 2 8 2 2 | 143 23 | 4499 | 0.008358 |
| 1 3 5 1 | 23 9 2 2 | 164 24 | 4718 | 0.008125 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.007841 |
| 1 3 5 1 | 26 15 2 3 | 167 45 | 8879 | -0.010737 |
| 2 3 6 1 | 6 9 1 2 | 174 24 | 4728 | -0.008125 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.008061 |
| 3 3 7 1 | 15 13 1 3 | 198 43 | 8514 | -0.007485 |
| 5 1 1 3 | 6 10 2 1 | 34 63 | 12310 | -0.014398 |
| 5 1 1 3 | 16 10 2 1 | 44 63 | 12320 | 0.011375 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | 14500 | -0.012931 |
| 5 1 1 3 | 28 21 2 1 | 56 74 | 14510 | 0.015953 |
| 5 1 1 3 | 4 22 1 1 | 4 75 | 14656 | 0.009072 |
| 5 1 1 3 | 11 22 3 1 | 67 75 | 14719 | -0.006747 |
| 7 1 3 3 | 8 10 1 1 | 107 63 | 12383 | -0.012072 |
| 1 1 5 3 | 5 21 1 1 | 119 74 | 14573 | -0.017828 |
| 2 1 6 3 | 12 10 1 1 | 180 63 | 12456 | -0.008298 |
| 3 1 7 3 | 9 21 1 1 | 192 74 | 14646 | -0.007272 |
| 5 7 1 5 | 12 10 2 2 | 40 105 | 20632 | 0.014604 |
| 5 7 1 5 | 22 10 2 2 | 50 105 | 20642 | -0.014604 |
| 5 7 1 5 | 1 12 1 2 | 1 107 | 20989 | 0.007740 |
| 5 7 1 5 | 12 12 1 2 | 12 107 | 21000 | 0.007552 |
| 5 7 1 5 | 2 13 2 2 | 30 108 | 21216 | 0.007349 |
| 5 7 1 5 | 12 13 2 2 | 40 108 | 21226 | -0.007349 |
| 7 7 3 5 | 14 10 1 2 | 113 105 | 20705 | 0.014890 |
| 1 7 5 5 | 6 11 1 2 | 120 106 | 20910 | 0.007311 |
| 1 7 5 5 | 3 11 2 2 | 144 106 | 20934 | -0.009595 |
| 5 5 1 7 | 22 7 1 1 | 22 125 | 24574 | 0.014296 |
| 5 5 1 7 | 4 7 2 1 | 32 125 | 24584 | -0.010423 |
| 5 5 1 7 | 7 8 2 1 | 35 126 | 24785 | 0.010298 |
| 5 5 1 7 | 15 8 2 1 | 43 126 | 24793 | -0.009756 |
| 5 5 1 7 | 18 8 2 1 | 46 126 | 24796 | 0.009667 |
| 5 5 1 7 | 8 9 3 1 | 64 127 | 25012 | 0.007234 |
| 5 5 1 7 | 12 10 1 1 | 12 128 | 25158 | -0.008374 |
| 5 5 1 7 | 22 10 1 1 | 22 128 | 25168 | 0.007007 |
| 5 5 1 7 | 6 18 2 1 | 34 136 | 26764 | 0.007273 |
| 5 5 1 7 | 16 18 2 1 | 44 136 | 26774 | -0.011146 |
| 5 5 1 7 | 19 19 2 1 | 47 137 | 26975 | 0.009731 |
| 5 5 1 7 | 27 19 2 1 | 55 137 | 26983 | -0.010745 |
| 5 5 1 7 | 2 19 3 1 | 58 137 | 26986 | 0.010363 |
| 5 5 1 7 | 3 20 1 1 | 3 138 | 27129 | 0.012714 |
| 5 5 1 7 | 20 20 3 1 | 76 138 | 27202 | -0.007193 |
| 5 5 1 7 | 24 21 1 1 | 24 139 | 27348 | -0.007032 |
| 5 5 1 7 | 6 21 2 1 | 34 139 | 27358 | 0.008399 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.019884 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.031941 |
| 1 5 5 7 | 27 7 2 1 | 168 125 | 24720 | -0.012566 |
| 1 5 5 7 | 2 8 1 1 | 116 126 | 24866 | 0.019997 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | 24876 | -0.014879 |
| 1 5 5 7 | 14 19 1 1 | 128 137 | 27056 | 0.014783 |
| 1 5 5 7 | 24 19 1 1 | 138 137 | 27066 | -0.019901 |
| 2 5 6 7 | 10 7 1 1 | 178 125 | 24730 | 0.010340 |
| 2 5 6 7 | 12 18 1 1 | 180 136 | 26910 | -0.010138 |
| 3 5 7 7 | 6 8 1 1 | 189 126 | 24939 | 0.010217 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | 26920 | 0.012364 |
| 2 6 5 7 | 12 10 1 1 | 93 95 | 42725 | -0.007967 |
| 7 1 1 1 | 11 19 1 3 | 11 73 | 54031 | 0.013532 |
| 7 1 1 1 | 11 19 2 3 | 26 73 | 54046 | 0.016027 |
| 7 1 1 1 | 12 19 2 3 | 27 73 | 54047 | 0.006939 |
| 5 1 3 1 | 16 19 1 3 | 69 73 | 54089 | 0.013942 |
| 5 1 3 1 | 18 19 1 3 | 71 73 | 54091 | 0.009828 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.027462 |
| 3 1 5 1 | 2 19 2 3 | 98 73 | 54118 | -0.011336 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.031263 |
| 4 1 6 1 | 2 19 1 3 | 113 73 | 54133 | -0.012758 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.012288 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | 54005 | -0.010319 |
| 1 1 7 1 | 15 18 1 3 | 134 72 | 54008 | 0.008569 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | 65430 | 0.018217 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | 65434 | 0.009725 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | 65558 | -0.020963 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | 65559 | -0.010816 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | 65560 | 0.010081 |
| 7 5 1 5 | 4 26 3 2 | 34 165 | 67486 | -0.009822 |
| 8 5 2 5 | 4 12 1 2 | 49 151 | 65457 | 0.015508 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | 65459 | 0.014517 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | 65472 | 0.012745 |
| 5 5 3 5 | 13 12 1 2 | 66 151 | 65474 | 0.013376 |
| 5 5 3 5 | 8 26 1 2 | 61 165 | 67513 | 0.022167 |
| 5 5 3 5 | 9 26 1 2 | 62 165 | 67514 | 0.010897 |
| 5 5 3 5 | 10 26 1 2 | 63 165 | 67515 | -0.010149 |
| 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | 0.026760 |
| 5 5 3 5 | 24 26 1 2 | 77 165 | 67529 | 0.013218 |
| 5 5 3 5 | 25 26 1 2 | 78 165 | 67530 | -0.011948 |
| 3 5 5 5 | 4 20 2 1 | 100 131 | 62588 | -0.008535 |
| 3 5 5 5 | 12 12 2 2 | 108 151 | 65516 | 0.009822 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | 67400 | -0.018217 |
| 3 5 5 5 | 15 25 1 2 | 96 164 | 67402 | -0.007967 |
| 3 5 5 5 | 2 25 2 2 | 98 164 | 67404 | -0.009725 |
| 4 5 6 5 | 4 20 1 1 | 115 131 | 62603 | -0.009069 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.027964 |
| 1 5 7 5 | 17 12 1 2 | 136 151 | 65544 | -0.013299 |
| 1 5 7 5 | 18 12 1 2 | 137 151 | 65545 | 0.012016 |
| 1 5 7 5 | 2 25 1 2 | 121 164 | 67427 | -0.013227 |
| 1 5 7 5 | 4 25 1 2 | 123 164 | 67429 | -0.013400 |
| 1 5 7 5 | 17 25 1 2 | 136 164 | 67442 | -0.015027 |
| 1 5 7 5 | 19 25 1 2 | 138 164 | 67444 | -0.014493 |
| 8 6 1 5 | 6 13 1 2 | 6 108 | 82976 | 0.007234 |
| 7 6 2 5 | 1 12 1 1 | 25 92 | 81395 | -0.009595 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.012062 |
| 4 6 5 5 | 4 12 2 1 | 66 92 | 81436 | 0.007740 |
| 3 6 6 5 | 14 11 1 1 | 84 91 | 81354 | -0.007311 |
| 3 6 6 5 | 15 11 1 2 | 85 106 | 82855 | 0.007750 |
| 2 6 7 5 | 6 12 1 1 | 91 92 | 81461 | -0.007552 |
| 6 5 3 6 | 11 18 1 1 | 50 128 | 85020 | -0.007846 |
| 2 5 7 6 | 11 19 1 1 | 96 129 | 85166 | 0.007193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.006641
*******************************************************************************
--------------------------
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.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4142645226 11.2727110887
2 0.5764746232 15.6866724596
3 1.1310990405 30.7787705693
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.853233707752651
@@ 7 2 -197.691023607128187
@@ 7 3 -197.136399189887271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9988 %
Double Excitation Contribution (+/-): 0.3176 % / 0.6835 %
||T1||/||T2|| : 9.9440
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 | | 0.977797 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.025230 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029378 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.032027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8311 %
Double Excitation Contribution (+/-): 0.3669 % / 0.8020 %
||T1||/||T2|| : 9.1952
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 | | 0.977489 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.030459 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.034095 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.037486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3033 %
Double Excitation Contribution (+/-): 0.2212 % / 0.4755 %
||T1||/||T2|| : 11.9387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.699633 |
| 4 6 | 1 1 | 112 | | -0.699633 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 14 8 3 2 | 70 23 | (-) 4426 | 0.005606 |
| 5 3 1 1 | 24 8 3 2 | 80 23 | (-) 4436 | -0.005606 |
| 5 3 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.003835 |
| 5 3 1 1 | 6 13 3 3 | 62 43 | (-) 8378 | -0.003835 |
| 5 3 1 1 | 10 14 1 3 | 10 44 | (-) 8524 | 0.003930 |
| 6 3 2 1 | 10 15 1 3 | 94 45 | (-) 8806 | -0.006843 |
| 7 3 3 1 | 13 10 1 2 | 112 25 | (-) 4864 | 0.003476 |
| 7 3 3 1 | 5 15 1 3 | 104 45 | (-) 8816 | 0.006843 |
| 1 3 5 1 | 23 9 2 2 | 164 24 | (-) 4718 | 0.004288 |
| 1 3 5 1 | 8 10 1 2 | 122 25 | (-) 4874 | -0.003476 |
| 2 3 6 1 | 6 9 1 2 | 174 24 | (-) 4728 | -0.004288 |
| 3 3 7 1 | 15 13 1 3 | 198 43 | (-) 8514 | -0.003930 |
| 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | -0.007573 |
| 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | 0.006062 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | -0.005258 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | -0.006168 |
| 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | 0.007679 |
| 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | 0.004413 |
| 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.004361 |
| 3 1 7 3 | 7 10 1 1 | 190 63 | (-) 12466 | 0.003487 |
| 3 1 7 3 | 9 21 1 1 | 192 74 | (-) 14646 | -0.003539 |
| 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | 0.005990 |
| 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | -0.005990 |
| 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004298 |
| 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | 0.004798 |
| 5 7 1 5 | 11 12 1 2 | 11 107 | (-) 20999 | 0.004746 |
| 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | -0.004098 |
| 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | -0.004261 |
| 5 7 1 5 | 2 13 2 2 | 30 108 | (-) 21216 | 0.003743 |
| 5 7 1 5 | 12 13 2 2 | 40 108 | (-) 21226 | -0.003743 |
| 1 7 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | -0.003968 |
| 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | -0.005392 |
| 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | 0.006121 |
| 5 5 1 7 | 4 7 2 1 | 32 125 | (+) 24584 | -0.004970 |
| 5 5 1 7 | 7 8 2 1 | 35 126 | (-) 24785 | 0.004246 |
| 5 5 1 7 | 18 8 2 1 | 46 126 | (+) 24796 | 0.004530 |
| 5 5 1 7 | 18 8 2 1 | 46 126 | (-) 24796 | 0.004660 |
| 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | 0.003874 |
| 5 5 1 7 | 12 10 1 1 | 12 128 | (-) 25158 | -0.004610 |
| 5 5 1 7 | 22 10 1 1 | 22 128 | (+) 25168 | 0.003533 |
| 5 5 1 7 | 22 10 1 1 | 22 128 | (-) 25168 | 0.003781 |
| 5 5 1 7 | 6 18 2 1 | 34 136 | (-) 26764 | 0.003875 |
| 5 5 1 7 | 16 18 2 1 | 44 136 | (-) 26774 | -0.004098 |
| 5 5 1 7 | 19 19 2 1 | 47 137 | (-) 26975 | 0.004695 |
| 5 5 1 7 | 2 19 3 1 | 58 137 | (-) 26986 | 0.004281 |
| 5 5 1 7 | 6 20 1 1 | 6 138 | (-) 27132 | -0.003648 |
| 5 5 1 7 | 24 21 1 1 | 24 139 | (-) 27348 | -0.003767 |
| 5 5 1 7 | 6 21 2 1 | 34 139 | (-) 27358 | 0.004596 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.004031 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.003754 |
| 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | -0.003868 |
| 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | -0.005165 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | -0.007598 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | (-) 24876 | -0.003735 |
| 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | 0.004529 |
| 1 5 5 7 | 14 19 1 1 | 128 137 | (-) 27056 | 0.003774 |
| 2 5 6 7 | 10 7 1 1 | 178 125 | (+) 24730 | 0.005328 |
| 2 5 6 7 | 10 7 1 1 | 178 125 | (-) 24730 | 0.004770 |
| 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | -0.003706 |
| 2 5 6 7 | 12 18 1 1 | 180 136 | (-) 26910 | -0.004725 |
| 3 5 7 7 | 8 8 1 1 | 191 126 | (+) 24941 | -0.003413 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | (+) 26920 | 0.005836 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | 0.005120 |
| 6 3 1 2 | 7 9 3 1 | 37 33 | (+) 33617 | -0.003697 |
| 6 3 1 2 | 15 9 3 1 | 45 33 | (+) 33625 | 0.005132 |
| 2 3 5 2 | 10 8 1 1 | 91 32 | (+) 33525 | -0.003769 |
| 2 3 5 2 | 3 10 2 1 | 99 34 | (+) 33825 | 0.006881 |
| 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | -0.004252 |
| 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | -0.009983 |
| 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | -0.004581 |
| 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | 0.003973 |
| 2 6 5 7 | 5 10 2 1 | 101 95 | (+) 42733 | -0.004365 |
| 2 6 5 7 | 6 10 2 1 | 102 95 | (+) 42734 | 0.005298 |
| 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.007611 |
| 2 6 5 7 | 9 10 2 1 | 105 95 | (+) 42737 | 0.003536 |
| 7 1 1 1 | 7 20 3 3 | 37 74 | (+) 54203 | 0.003769 |
| 7 1 1 1 | 14 24 3 3 | 44 78 | (+) 54794 | -0.006881 |
| 5 1 3 1 | 8 21 1 3 | 61 75 | (+) 54373 | 0.003697 |
| 3 1 5 1 | 7 21 1 3 | 88 75 | (+) 54400 | -0.005132 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | 0.006225 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | -0.009056 |
| 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | 0.004252 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | (+) 65434 | 0.003576 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.005148 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | -0.009983 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | 0.011704 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.004581 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.005040 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | 0.003973 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | -0.004409 |
| 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | 0.004850 |
| 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | 0.004819 |
| 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | -0.003459 |
| 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | -0.008106 |
| 8 5 2 5 | 5 12 1 2 | 50 151 | (+) 65458 | 0.005867 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.007656 |
| 8 5 2 5 | 7 28 1 2 | 52 167 | (+) 67796 | 0.003576 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | (+) 65472 | 0.004595 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | -0.007426 |
| 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.007170 |
| 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | -0.011540 |
| 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | -0.005019 |
| 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | 0.004378 |
| 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | -0.014699 |
| 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | -0.005561 |
| 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | 0.003725 |
| 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | -0.004850 |
| 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.004819 |
| 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | 0.003459 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.003901 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | -0.006225 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | 0.009056 |
| 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | 0.005148 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.014535 |
| 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.005540 |
| 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | -0.003695 |
| 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | 0.006934 |
| 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | 0.007093 |
| 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | 0.008598 |
| 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | 0.007733 |
| 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005258 |
| 8 6 1 5 | 5 11 1 2 | 5 106 | (+) 82775 | -0.004530 |
| 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | -0.003874 |
| 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004798 |
| 4 6 5 5 | 3 12 2 1 | 65 92 | (-) 81435 | -0.004746 |
| 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | -0.004298 |
| 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | 0.004261 |
| 3 6 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.003968 |
| 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | -0.006121 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | -0.006105 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | 0.005392 |
| 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | 0.004098 |
| 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | 0.004529 |
| 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.004054 |
| 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | -0.003868 |
| 4 5 5 6 | 4 15 1 1 | 58 125 | (+) 84728 | 0.003990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.003339
*******************************************************************************
--------------------------
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. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4711665428 12.8210938244
2 0.4757545024 12.9459385555
3 1.4752484542 40.1435524914
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.796331687492511
@@ 8 2 -197.791743727902031
@@ 8 3 -196.792249776177187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8982 %
Double Excitation Contribution : 3.1018 %
||T1||/||T2|| : 5.5892
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 | | 0.694490 |
| 3 6 | 1 1 | 71 | | 0.694487 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051428 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.047541 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.047541 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.051428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9800 %
Double Excitation Contribution : 3.0200 %
||T1||/||T2|| : 5.6668
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 | | -0.694688 |
| 3 6 | 1 1 | 71 | | 0.694695 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051473 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.045465 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.045464 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5082 %
Double Excitation Contribution : 5.4918 %
||T1||/||T2|| : 4.1484
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 | | 0.684740 |
| 7 2 | 1 1 | 25 | | 0.684744 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 13 1 2 1 | 41 86 | 16871 | -0.048206 |
| 2 6 6 7 | 2 8 1 1 | 170 93 | 18386 | -0.048204 |
| 8 1 1 1 | 3 23 2 2 | 11 50 | 67343 | 0.053666 |
| 6 1 3 1 | 12 25 1 3 | 51 79 | 70283 | 0.053666 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | 0.058452 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | 0.058452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046869
*******************************************************************************
--------------------------
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. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4621305481 12.5752118991
2 0.4771455031 12.9837896082
3 1.4672376818 39.9255682877
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.805367682258748
@@ 8 2 -197.790352727267845
@@ 8 3 -196.800260548509129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9710 %
Double Excitation Contribution (+/-): 0.3146 % / 0.7144 %
||T1||/||T2|| : 9.8072
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 | | 0.701153 |
| 3 6 | 1 1 | 71 | | 0.701153 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024588 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.022629 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.022629 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9076 %
Double Excitation Contribution (+/-): 0.3326 % / 0.7598 %
||T1||/||T2|| : 9.5153
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 | | -0.701607 |
| 3 6 | 1 1 | 71 | | 0.701607 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024958 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.024048 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.024048 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.024958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2056 %
Double Excitation Contribution (+/-): 0.5064 % / 1.2881 %
||T1||/||T2|| : 7.3978
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 | | 0.696596 |
| 7 2 | 1 1 | 25 | | 0.696596 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | -0.008540 |
| 7 4 3 1 | 4 1 1 3 | 103 17 | (-) 3271 | -0.006144 |
| 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | -0.008540 |
| 1 4 5 1 | 4 1 1 3 | 118 17 | (-) 3286 | -0.006144 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.008429 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.007918 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.008429 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.007918 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.006320 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | -0.006320 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | 0.009278 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | 0.007299 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | 0.009278 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | 0.007299 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | 0.011138 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | 0.011243 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | 0.011138 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | 0.011243 |
| 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | 0.007121 |
| 5 2 1 3 | 16 5 3 1 | 72 44 | (-) 8586 | 0.005699 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.014070 |
| 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | 0.007466 |
| 5 2 1 3 | 15 12 3 1 | 71 51 | (-) 9971 | 0.010709 |
| 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | 0.014007 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | -0.010716 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | 0.014007 |
| 2 2 6 3 | 2 4 1 1 | 170 43 | (-) 8486 | 0.010709 |
| 2 2 6 3 | 3 12 1 1 | 171 51 | (-) 10071 | 0.005699 |
| 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | 0.007121 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | -0.012209 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | -0.015362 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | -0.012209 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | -0.015362 |
| 1 7 5 6 | 3 4 1 1 | 117 74 | (-) 14571 | -0.006141 |
| 1 7 5 6 | 18 4 1 1 | 132 74 | (-) 14586 | -0.006141 |
| 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.024235 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.019581 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | -0.019131 |
| 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | -0.012854 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | -0.009539 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | -0.010923 |
| 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | 0.006324 |
| 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | 0.010513 |
| 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | 0.012151 |
| 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | 0.012151 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | 0.010433 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | 0.010513 |
| 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | -0.019131 |
| 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | -0.010923 |
| 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.024235 |
| 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | -0.012854 |
| 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | 0.006324 |
| 1 3 6 1 | 10 1 1 2 | 121 16 | (-) 22111 | 0.005562 |
| 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | 0.008007 |
| 2 4 5 2 | 15 3 1 1 | 96 48 | (+) 26758 | 0.005366 |
| 4 2 6 1 | 2 1 1 2 | 113 16 | (-) 43419 | 0.005562 |
| 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | 0.008007 |
| 3 1 5 2 | 15 11 1 1 | 96 56 | (+) 49242 | 0.005366 |
| 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | 0.014636 |
| 8 1 1 1 | 3 22 2 2 | 11 49 | (-) 67243 | 0.006203 |
| 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | 0.006597 |
| 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | -0.023819 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | 0.012067 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | -0.009895 |
| 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | 0.010400 |
| 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | 0.013331 |
| 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | 0.006457 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | -0.010524 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | 0.011903 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | 0.006069 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | -0.008035 |
| 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | 0.008063 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | -0.007048 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | 0.007487 |
| 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | -0.023819 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | 0.012067 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | -0.009895 |
| 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | 0.010400 |
| 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | 0.008063 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.014070 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | 0.013331 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | -0.007466 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | 0.006457 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | 0.010716 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | -0.026249 |
| 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | -0.011237 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | -0.010524 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | 0.011903 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | 0.006069 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | -0.008035 |
| 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | 0.014636 |
| 3 1 6 1 | 11 24 1 3 | 81 78 | (-) 70213 | 0.006203 |
| 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | 0.006597 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | -0.007048 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | 0.007487 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | -0.026249 |
| 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | -0.011237 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.005817 |
| 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | -0.010433 |
| 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | 0.009539 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.019581 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.005792 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.005792 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.005817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.005358
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 : -198.2674982303424258
Iter. 1: Coupled cluster CCSD energy : -198.2641939924487815
Iter. 2: Coupled cluster CCSD energy : -198.2684535877216376
Iter. 3: Coupled cluster CCSD energy : -198.2690520318637653
Iter. 4: Coupled cluster CCSD energy : -198.2690057009060922
Iter. 5: Coupled cluster CCSD energy : -198.2690165031574736
Iter. 6: Coupled cluster CCSD energy : -198.2690162526184565
Iter. 7: Coupled cluster CCSD energy : -198.2690159365963325
Iter. 8: Coupled cluster CCSD energy : -198.2690158772328743
Iter. 9: Coupled cluster CCSD energy : -198.2690158614521181
Iter. 10: Coupled cluster CCSD energy : -198.2690158591194631
CCSD energy converged to within 0.10D-07 is -198.269015859119
Final 2-norm of the CC vector function: 1.71319996D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6589729126
Total RSTAR energy: -198.2674982303
Total CCSD energy: -198.2690158591
+--------------------------------------------+
! 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 0.7074557044 19.2508489840
2 0.7965025900 21.6739380015
3 1.1098725159 30.2011674553
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.561560154718279
@@ 1 2 -197.472513269090570
@@ 1 3 -197.159143343181711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4659 %
Double Excitation Contribution : 2.5341 %
||T1||/||T2|| : 6.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.695801 |
| 7 7 | 1 1 | 183 | | -0.695801 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053687 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9904 %
Double Excitation Contribution : 3.0096 %
||T1||/||T2|| : 5.6769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.684257 |
| 7 7 | 1 1 | 183 | | 0.684257 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.052409 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.078398 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.052409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5713 %
Double Excitation Contribution : 4.4287 %
||T1||/||T2|| : 4.6455
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 | | 0.944646 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.055341 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.055341 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.062170 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.062170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042089
--------------------------
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 0.6704841156 18.2448008762
2 0.6919484877 18.8288761527
3 1.0422717422 28.3616568276
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.598531743522187
@@ 1 2 -197.577067371403615
@@ 1 3 -197.226744116939528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2550 %
Double Excitation Contribution (+/-): 0.3578 % / 0.3871 %
||T1||/||T2|| : 11.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.694464 |
| 7 7 | 1 1 | 183 | | 0.694464 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1374 %
Double Excitation Contribution (+/-): 0.2092 % / 0.6534 %
||T1||/||T2|| : 10.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.700128 |
| 7 7 | 1 1 | 183 | | 0.700128 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.042130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9320 %
Double Excitation Contribution (+/-): 0.3037 % / 0.7643 %
||T1||/||T2|| : 9.6247
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 | | 0.943492 |
| 5 5 | 1 2 | 140 | | 0.237603 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.027383 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.027383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020669
*******************************************************************************
--------------------------
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 0.4399334233 11.9711974093
2 1.0186949990 27.7201010114
3 1.1188435980 30.4452830166
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.829082435778332
@@ 2 2 -197.250320860087839
@@ 2 3 -197.150172261098561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6985 %
Double Excitation Contribution : 3.3015 %
||T1||/||T2|| : 5.4120
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 | | 0.978927 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.042613 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.083028 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.064536 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.037689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5905 %
Double Excitation Contribution : 3.4095 %
||T1||/||T2|| : 5.3226
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 | | 0.953889 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.054154 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.078071 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.040354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9605 %
Double Excitation Contribution : 4.0395 %
||T1||/||T2|| : 4.8740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967367 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.057985 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.053524 |
| 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.057091 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.052185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040197
*******************************************************************************
--------------------------
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 0.4263390859 11.6012766710
2 0.9915121919 26.9804192013
3 1.1083066342 30.1585576456
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.842676773189140
@@ 2 2 -197.277503667268491
@@ 2 3 -197.160709224922073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9674 %
Double Excitation Contribution (+/-): 0.2869 % / 0.7457 %
||T1||/||T2|| : 9.7899
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 | | 0.986976 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.037162 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.026544 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.032914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0777 %
Double Excitation Contribution (+/-): 0.2454 % / 0.6769 %
||T1||/||T2|| : 10.3644
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 | | 0.933778 |
| 5 6 | 3 1 | 113 | | -0.226782 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.026856 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.028609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7603 %
Double Excitation Contribution (+/-): 0.2960 % / 0.9437 %
||T1||/||T2|| : 8.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.957129 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.029459 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.026968 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.025577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022268
*******************************************************************************
--------------------------
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 0.4399334233 11.9711974093
2 1.0186949990 27.7201010114
3 1.1188435980 30.4452830166
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.829082435778361
@@ 3 2 -197.250320860087839
@@ 3 3 -197.150172261098561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6985 %
Double Excitation Contribution : 3.3015 %
||T1||/||T2|| : 5.4120
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 | | 0.978927 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.042613 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.064536 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.083028 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.037689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5905 %
Double Excitation Contribution : 3.4095 %
||T1||/||T2|| : 5.3226
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 | | 0.953889 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.054154 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.078071 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.040354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9605 %
Double Excitation Contribution : 4.0395 %
||T1||/||T2|| : 4.8740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967367 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.053524 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.057985 |
| 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.057091 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.052185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040197
*******************************************************************************
--------------------------
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 0.4263390859 11.6012766710
2 0.9915121919 26.9804192013
3 1.1083066342 30.1585576456
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.842676773189112
@@ 3 2 -197.277503667268491
@@ 3 3 -197.160709224922073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9674 %
Double Excitation Contribution (+/-): 0.2869 % / 0.7457 %
||T1||/||T2|| : 9.7899
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 | | 0.986976 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.032914 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.037162 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.026544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0777 %
Double Excitation Contribution (+/-): 0.2454 % / 0.6769 %
||T1||/||T2|| : 10.3644
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 | | 0.933778 |
| 5 7 | 3 1 | 121 | | -0.226782 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.026856 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.028609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7603 %
Double Excitation Contribution (+/-): 0.2960 % / 0.9437 %
||T1||/||T2|| : 8.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.957129 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.026968 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.029459 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | 0.025577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022268
*******************************************************************************
--------------------------
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 0.7067329039 19.2311805815
2 0.7074564880 19.2508703055
3 1.2171246353 33.1196460816
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.562282955230643
@@ 4 2 -197.561559371167249
@@ 4 3 -197.051891223854938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1120 %
Double Excitation Contribution : 2.8880 %
||T1||/||T2|| : 5.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.694097 |
| 7 6 | 1 1 | 71 | | -0.694097 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048194 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.048194 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.048194 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.048194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8177 %
Double Excitation Contribution : 3.1823 %
||T1||/||T2|| : 5.5158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.693482 |
| 7 6 | 1 1 | 71 | | 0.693482 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.056780 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.050241 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.050241 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.056780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9401 %
Double Excitation Contribution : 87.0599 %
||T1||/||T2|| : 0.3855
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 | | -0.253434 |
| 3 2 | 1 1 | 25 | | -0.253434 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.759459 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.293118 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.293118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.071945
Printed all double excitations greater than 0.186612
*******************************************************************************
--------------------------
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 0.6919509861 18.8289441361
2 0.7066075641 19.2277699115
3 1.2384556747 33.7000931912
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.577064873062085
@@ 4 2 -197.562408295051171
@@ 4 3 -197.030560184421290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1375 %
Double Excitation Contribution (+/-): 0.2091 % / 0.6534 %
||T1||/||T2|| : 10.7210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.700127 |
| 7 6 | 1 1 | 71 | | 0.700127 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.022956 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.019180 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.019180 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.022956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0442 %
Double Excitation Contribution (+/-): 0.2150 % / 0.7409 %
||T1||/||T2|| : 10.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.701024 |
| 7 6 | 1 1 | 71 | | 0.701024 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.027270 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.020040 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.020040 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.027270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2578 %
Double Excitation Contribution (+/-): 0.3479 % / 2.3943 %
||T1||/||T2|| : 5.9555
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 | | 0.692927 |
| 3 2 | 1 1 | 25 | | 0.692927 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.074103 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.074103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033119
*******************************************************************************
--------------------------
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 0.4764931499 12.9660381764
2 0.4992707403 13.5858479389
3 1.0660209000 29.0079042860
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.792522709181185
@@ 5 2 -197.769745118828382
@@ 5 3 -197.202994959108452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9804 %
Double Excitation Contribution : 3.0196 %
||T1||/||T2|| : 5.6672
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 | | 0.694582 |
| 3 7 | 1 1 | 184 | | -0.694582 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.035987 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.038013 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.058942 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.038013 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.035987 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.058942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7860 %
Double Excitation Contribution : 3.2140 %
||T1||/||T2|| : 5.4876
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 | | 0.694383 |
| 3 7 | 1 1 | 184 | | 0.694383 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.042397 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.037631 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.058134 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.037631 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042397 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.058134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8579 %
Double Excitation Contribution : 4.1421 %
||T1||/||T2|| : 4.8106
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 | | 0.957873 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.042472 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.061757 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.061757 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.054894 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.043728 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.043728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195814
Printed all double excitations greater than 0.040704
*******************************************************************************
--------------------------
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 0.4477382910 12.1835786626
2 0.4672188978 12.7136729369
3 1.0390777866 28.2747448739
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.821277568095155
@@ 5 2 -197.801796961366875
@@ 5 3 -197.229938072567847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1526 %
Double Excitation Contribution (+/-): 0.2615 % / 0.5858 %
||T1||/||T2|| : 10.8173
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 | | 0.698897 |
| 3 7 | 1 1 | 184 | | 0.698897 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023291 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0820 %
Double Excitation Contribution (+/-): 0.2332 % / 0.6848 %
||T1||/||T2|| : 10.3888
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 | | -0.701301 |
| 3 7 | 1 1 | 184 | | 0.701301 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022261 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.023444 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.022261 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8167 %
Double Excitation Contribution (+/-): 0.3438 % / 0.8395 %
||T1||/||T2|| : 9.1384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.242138 |
| 5 1 | 1 3 | 57 | | 0.945596 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.024680 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.030572 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.024680 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.030572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021756
*******************************************************************************
--------------------------
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 0.4344574677 11.8221890767
2 0.5864751161 15.9587997150
3 1.1753439483 31.9827357548
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.834558391410383
@@ 6 2 -197.682540742976187
@@ 6 3 -197.093671910865368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9642 %
Double Excitation Contribution : 3.0358 %
||T1||/||T2|| : 5.6516
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 | | 0.962922 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.039595 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.053547 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.072003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7775 %
Double Excitation Contribution : 3.2225 %
||T1||/||T2|| : 5.4801
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 | | 0.961019 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.076628 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.036687 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.059691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5845 %
Double Excitation Contribution : 3.4155 %
||T1||/||T2|| : 5.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.660627 |
| 4 7 | 1 1 | 139 | | -0.660627 |
| 5 2 | 1 1 | 46 | | -0.250546 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.066841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036962
*******************************************************************************
--------------------------
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 0.4186991609 11.3933837351
2 0.5831212940 15.8675375728
3 1.1289538037 30.7203957069
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.850316698237492
@@ 6 2 -197.685894565093236
@@ 6 3 -197.140062055450045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0862 %
Double Excitation Contribution (+/-): 0.2474 % / 0.6664 %
||T1||/||T2|| : 10.4132
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 | | 0.976967 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.021446 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.027685 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.032359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.2700 % / 0.7469 %
||T1||/||T2|| : 9.8658
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 | | 0.976629 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.035769 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.024802 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.030624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2310 %
Double Excitation Contribution (+/-): 0.2008 % / 0.5682 %
||T1||/||T2|| : 11.3594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.699280 |
| 4 7 | 1 1 | 139 | | -0.699280 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 16 8 3 2 | 72 23 | (-) 4428 | 0.005557 |
| 5 2 1 1 | 26 13 2 3 | 54 43 | (-) 8370 | 0.003514 |
| 5 2 1 1 | 23 13 3 3 | 79 43 | (-) 8395 | 0.003514 |
| 5 2 1 1 | 2 14 1 3 | 2 44 | (-) 8516 | -0.003775 |
| 5 2 1 1 | 27 14 1 3 | 27 44 | (-) 8541 | -0.003775 |
| 6 2 2 1 | 13 8 1 2 | 97 23 | (-) 4453 | 0.005557 |
| 6 2 2 1 | 12 15 1 3 | 96 45 | (-) 8808 | -0.006566 |
| 1 2 5 1 | 25 9 2 2 | 166 24 | (-) 4720 | 0.004299 |
| 1 2 5 1 | 7 15 1 3 | 121 45 | (-) 8833 | -0.006566 |
| 3 2 7 1 | 8 9 1 2 | 191 24 | (-) 4745 | 0.004299 |
| 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | -0.006738 |
| 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | -0.005156 |
| 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.004414 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | -0.004235 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | -0.005040 |
| 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | -0.006623 |
| 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | -0.004343 |
| 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | 0.005356 |
| 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | 0.005356 |
| 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004721 |
| 5 6 1 5 | 3 12 1 2 | 3 107 | (-) 20991 | -0.005867 |
| 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | -0.004162 |
| 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | 0.004161 |
| 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | 0.004526 |
| 5 6 1 5 | 4 13 2 2 | 32 108 | (-) 21218 | 0.003541 |
| 5 6 1 5 | 1 13 3 2 | 57 108 | (-) 21243 | 0.003541 |
| 1 6 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.004054 |
| 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | -0.005573 |
| 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | 0.005440 |
| 5 5 1 6 | 24 15 1 1 | 24 125 | (-) 24576 | 0.003975 |
| 5 5 1 6 | 10 16 2 1 | 38 126 | (-) 24788 | -0.004398 |
| 5 5 1 6 | 7 16 3 1 | 63 126 | (+) 24813 | 0.004750 |
| 5 5 1 6 | 7 16 3 1 | 63 126 | (-) 24813 | 0.004855 |
| 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | 0.003973 |
| 5 5 1 6 | 14 18 1 1 | 14 128 | (-) 25160 | -0.004648 |
| 5 5 1 6 | 11 18 2 1 | 39 128 | (-) 25185 | -0.003571 |
| 5 5 1 6 | 8 26 2 1 | 36 136 | (+) 26766 | 0.004858 |
| 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | -0.004698 |
| 5 5 1 6 | 22 27 2 1 | 50 137 | (-) 26978 | -0.004745 |
| 5 5 1 6 | 19 27 3 1 | 75 137 | (-) 27003 | 0.004288 |
| 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | -0.003508 |
| 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | -0.004035 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.005661 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.008974 |
| 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | -0.005821 |
| 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.004355 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.007268 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | (+) 24722 | -0.005603 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | -0.004566 |
| 2 5 6 6 | 14 26 1 1 | 182 136 | (+) 26912 | -0.005038 |
| 2 5 6 6 | 14 26 1 1 | 182 136 | (-) 26912 | -0.004383 |
| 3 5 7 6 | 12 15 1 1 | 195 125 | (-) 24747 | -0.004251 |
| 5 8 1 7 | 26 1 1 1 | 26 139 | (-) 27350 | -0.003601 |
| 5 8 1 7 | 23 1 2 1 | 51 139 | (-) 27375 | -0.004678 |
| 8 1 3 1 | 1 13 1 3 | 74 67 | (+) 38618 | 0.006329 |
| 1 1 6 1 | 7 10 1 3 | 118 64 | (+) 38224 | 0.004963 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.004939 |
| 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | -0.010024 |
| 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.008670 |
| 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | -0.007253 |
| 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.007385 |
| 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | -0.005580 |
| 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.005718 |
| 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | 0.003770 |
| 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.016918 |
| 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.006057 |
| 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | -0.004064 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | -0.008686 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | 0.011682 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.003638 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.004751 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | 0.003821 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | -0.004603 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | 0.005362 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | -0.010203 |
| 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.005240 |
| 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | -0.005580 |
| 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | -0.005718 |
| 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | 0.003770 |
| 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | 0.011837 |
| 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | 0.004806 |
| 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | -0.004647 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | 0.016762 |
| 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | 0.006002 |
| 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | -0.004020 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | 0.005362 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | -0.010203 |
| 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | -0.004841 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | -0.005240 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | -0.007842 |
| 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | -0.007518 |
| 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | -0.009434 |
| 1 7 6 7 | 17 5 1 1 | 128 187 | (+) 56192 | 0.005601 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | -0.008536 |
| 4 3 6 2 | 4 14 1 1 | 115 38 | (+) 63187 | 0.004963 |
| 7 2 1 3 | 8 1 2 1 | 23 40 | (+) 63387 | 0.006329 |
| 7 7 1 6 | 14 7 3 1 | 44 77 | (+) 68810 | -0.004343 |
| 7 7 1 6 | 15 7 3 1 | 45 77 | (+) 68811 | 0.005040 |
| 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | -0.007352 |
| 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | 0.008686 |
| 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | 0.003638 |
| 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | -0.003821 |
| 1 7 7 6 | 26 12 1 1 | 145 82 | (-) 69641 | 0.005374 |
| 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | 0.004841 |
| 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | 0.004235 |
| 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | -0.005573 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | 0.005690 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | -0.005440 |
| 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | -0.003973 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.005394 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.008503 |
| 7 7 2 5 | 8 12 1 2 | 32 107 | (+) 82902 | -0.003833 |
| 7 7 2 5 | 9 12 1 2 | 33 107 | (+) 82903 | 0.003953 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | -0.006619 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | 0.006213 |
| 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.004162 |
| 3 7 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.004054 |
| 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | -0.004721 |
| 3 7 6 5 | 3 12 1 1 | 73 92 | (-) 81443 | -0.005867 |
| 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | 0.004526 |
| 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | 0.004161 |
| 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | 0.004355 |
| 2 7 7 5 | 3 10 1 2 | 88 105 | (+) 82758 | 0.004750 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | (-) 84799 | -0.005190 |
| 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | -0.004035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.003508
*******************************************************************************
--------------------------
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 0.4344574677 11.8221890767
2 0.5864751161 15.9587997150
3 1.1753439483 31.9827357548
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.834558391410383
@@ 7 2 -197.682540742976187
@@ 7 3 -197.093671910865368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9642 %
Double Excitation Contribution : 3.0358 %
||T1||/||T2|| : 5.6516
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 | | 0.962922 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.053547 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.039595 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.072003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7775 %
Double Excitation Contribution : 3.2225 %
||T1||/||T2|| : 5.4801
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 | | 0.961019 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.036687 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.059691 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.076628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5845 %
Double Excitation Contribution : 3.4155 %
||T1||/||T2|| : 5.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.660627 |
| 4 6 | 1 1 | 112 | | -0.660627 |
| 5 3 | 1 1 | 54 | | -0.250546 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.066841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036962
*******************************************************************************
--------------------------
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 0.4186991609 11.3933837351
2 0.5831212940 15.8675375728
3 1.1289538037 30.7203957069
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.850316698237492
@@ 7 2 -197.685894565093236
@@ 7 3 -197.140062055450016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0862 %
Double Excitation Contribution (+/-): 0.2474 % / 0.6664 %
||T1||/||T2|| : 10.4132
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 | | 0.976967 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.021446 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.027685 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.032359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.2700 % / 0.7469 %
||T1||/||T2|| : 9.8658
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 | | 0.976629 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.024802 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.030624 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.035769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2310 %
Double Excitation Contribution (+/-): 0.2008 % / 0.5682 %
||T1||/||T2|| : 11.3594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.699280 |
| 4 6 | 1 1 | 112 | | -0.699280 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 14 8 3 2 | 70 23 | (-) 4426 | 0.005557 |
| 5 3 1 1 | 24 8 3 2 | 80 23 | (-) 4436 | -0.005557 |
| 5 3 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.003514 |
| 5 3 1 1 | 6 13 3 3 | 62 43 | (-) 8378 | -0.003514 |
| 5 3 1 1 | 10 14 1 3 | 10 44 | (-) 8524 | 0.003775 |
| 6 3 2 1 | 10 15 1 3 | 94 45 | (-) 8806 | -0.006566 |
| 7 3 3 1 | 5 15 1 3 | 104 45 | (-) 8816 | 0.006566 |
| 1 3 5 1 | 23 9 2 2 | 164 24 | (-) 4718 | 0.004299 |
| 2 3 6 1 | 6 9 1 2 | 174 24 | (-) 4728 | -0.004299 |
| 3 3 7 1 | 15 13 1 3 | 198 43 | (-) 8514 | -0.003775 |
| 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | -0.006623 |
| 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | 0.005040 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | -0.004235 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | -0.005156 |
| 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | 0.006738 |
| 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | 0.004414 |
| 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.004343 |
| 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | 0.005356 |
| 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | -0.005356 |
| 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004526 |
| 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | 0.004721 |
| 5 7 1 5 | 11 12 1 2 | 11 107 | (-) 20999 | 0.005867 |
| 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | -0.004162 |
| 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | -0.004161 |
| 5 7 1 5 | 2 13 2 2 | 30 108 | (-) 21216 | 0.003541 |
| 5 7 1 5 | 12 13 2 2 | 40 108 | (-) 21226 | -0.003541 |
| 1 7 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | -0.004054 |
| 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | -0.005440 |
| 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | 0.005573 |
| 5 5 1 7 | 4 7 2 1 | 32 125 | (+) 24584 | -0.004858 |
| 5 5 1 7 | 7 8 2 1 | 35 126 | (-) 24785 | 0.004288 |
| 5 5 1 7 | 18 8 2 1 | 46 126 | (+) 24796 | 0.004750 |
| 5 5 1 7 | 18 8 2 1 | 46 126 | (-) 24796 | 0.004745 |
| 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | 0.004035 |
| 5 5 1 7 | 12 10 1 1 | 12 128 | (-) 25158 | -0.004678 |
| 5 5 1 7 | 22 10 1 1 | 22 128 | (-) 25168 | 0.003601 |
| 5 5 1 7 | 16 18 2 1 | 44 136 | (-) 26774 | -0.003975 |
| 5 5 1 7 | 19 19 2 1 | 47 137 | (-) 26975 | 0.004855 |
| 5 5 1 7 | 2 19 3 1 | 58 137 | (-) 26986 | 0.004398 |
| 5 5 1 7 | 24 21 1 1 | 24 139 | (-) 27348 | -0.003571 |
| 5 5 1 7 | 6 21 2 1 | 34 139 | (-) 27358 | 0.004648 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.005394 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.008974 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.006619 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.005821 |
| 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | -0.003973 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.005661 |
| 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | -0.004698 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | -0.007268 |
| 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | 0.004355 |
| 2 5 6 7 | 10 7 1 1 | 178 125 | (+) 24730 | 0.005038 |
| 2 5 6 7 | 10 7 1 1 | 178 125 | (-) 24730 | 0.004383 |
| 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | -0.003508 |
| 2 5 6 7 | 12 18 1 1 | 180 136 | (-) 26910 | -0.004251 |
| 3 5 7 7 | 7 8 1 1 | 190 126 | (+) 24940 | 0.003833 |
| 3 5 7 7 | 8 8 1 1 | 191 126 | (+) 24941 | -0.003953 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | (+) 26920 | 0.005603 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | 0.004566 |
| 6 3 1 2 | 15 9 3 1 | 45 33 | (+) 33625 | 0.004963 |
| 2 3 5 2 | 3 10 2 1 | 99 34 | (+) 33825 | 0.006329 |
| 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | -0.004841 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (-) 40094 | 0.005374 |
| 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | -0.008686 |
| 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | -0.003638 |
| 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | 0.003821 |
| 2 6 5 7 | 5 10 2 1 | 101 95 | (+) 42733 | -0.004343 |
| 2 6 5 7 | 6 10 2 1 | 102 95 | (+) 42734 | 0.005040 |
| 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.007352 |
| 7 1 1 1 | 14 24 3 3 | 44 78 | (+) 54794 | -0.006329 |
| 3 1 5 1 | 7 21 1 3 | 88 75 | (+) 54400 | -0.004963 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | 0.005362 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | -0.010203 |
| 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | 0.004841 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.005240 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | -0.008686 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | 0.011837 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.003638 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.004806 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | 0.003821 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | -0.004647 |
| 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | 0.005580 |
| 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | 0.005718 |
| 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | -0.003770 |
| 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | -0.009434 |
| 8 5 2 5 | 5 12 1 2 | 50 151 | (+) 65458 | 0.005601 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.008536 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | -0.007842 |
| 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.007518 |
| 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | -0.011682 |
| 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | -0.004751 |
| 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | 0.004603 |
| 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | -0.016918 |
| 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | -0.006057 |
| 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | 0.004064 |
| 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | -0.005580 |
| 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.005718 |
| 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | 0.003770 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.004939 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | -0.005362 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | 0.010203 |
| 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | 0.005240 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.016762 |
| 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.006002 |
| 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | -0.004020 |
| 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | 0.007253 |
| 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | 0.007385 |
| 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | 0.010024 |
| 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | 0.008670 |
| 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.004235 |
| 8 6 1 5 | 5 11 1 2 | 5 106 | (+) 82775 | -0.004750 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | (-) 82601 | -0.005190 |
| 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | -0.004035 |
| 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004721 |
| 4 6 5 5 | 3 12 2 1 | 65 92 | (-) 81435 | -0.005867 |
| 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | -0.004526 |
| 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | 0.004161 |
| 3 6 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | 0.004054 |
| 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | -0.005573 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | -0.005690 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | 0.005440 |
| 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | 0.004162 |
| 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | 0.004355 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.008503 |
| 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.006213 |
| 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | -0.003973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.003508
*******************************************************************************
--------------------------
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 0.4764933150 12.9660426690
2 0.4813369569 13.0978448686
3 1.2925401208 35.1718058331
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.792522544079901
@@ 8 2 -197.787678902219966
@@ 8 3 -196.976475738347204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9805 %
Double Excitation Contribution : 3.0195 %
||T1||/||T2|| : 5.6673
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 | | 0.694582 |
| 3 6 | 1 1 | 71 | | 0.694582 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051165 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.043761 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.043761 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.051165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1027 %
Double Excitation Contribution : 2.8973 %
||T1||/||T2|| : 5.7892
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 | | -0.694923 |
| 3 6 | 1 1 | 71 | | 0.694920 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051010 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.041717 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.041717 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0324 %
Double Excitation Contribution : 99.9676 %
||T1||/||T2|| : 0.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 87 | | -0.007479 |
| 2 7 | 3 1 | 88 | | 0.007077 |
| 3 6 | 2 1 | 72 | | -0.007474 |
| 3 6 | 3 1 | 73 | | 0.007072 |
| 6 3 | 1 1 | 40 | | -0.007110 |
| 7 2 | 1 1 | 25 | | -0.007132 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.610433 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.274979 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.611326 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.275124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.003601
Printed all double excitations greater than 0.199968
*******************************************************************************
--------------------------
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 0.4672181882 12.7136536299
2 0.4827460563 13.1361884129
3 1.2670686377 34.4786915206
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.801797670885264
@@ 8 2 -197.786269802854605
@@ 8 3 -197.001947221428679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0819 %
Double Excitation Contribution (+/-): 0.2332 % / 0.6848 %
||T1||/||T2|| : 10.3887
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 | | 0.701301 |
| 3 6 | 1 1 | 71 | | 0.701301 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024412 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.021292 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.021292 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0286 %
Double Excitation Contribution (+/-): 0.2479 % / 0.7235 %
||T1||/||T2|| : 10.0967
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 | | -0.701824 |
| 3 6 | 1 1 | 71 | | 0.701824 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024424 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.022144 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.022144 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.024424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0183 %
Double Excitation Contribution (+/-): 0.0824 % / 99.8993 %
||T1||/||T2|| : 0.0135
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 | | -0.008911 |
| 7 2 | 1 1 | 25 | | -0.008911 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.670630 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.670630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.002702
Printed all double excitations greater than 0.199982
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 : -198.2690158591194631
Iter. 1: Coupled cluster CC3 energy : -198.2816187987334047
Iter. 2: Coupled cluster CC3 energy : -198.2813698182607141
Iter. 3: Coupled cluster CC3 energy : -198.2814801388436763
Iter. 4: Coupled cluster CC3 energy : -198.2815118955897162
Iter. 5: Coupled cluster CC3 energy : -198.2815067090961065
Iter. 6: Coupled cluster CC3 energy : -198.2815066074442711
Iter. 7: Coupled cluster CC3 energy : -198.2815067402751765
Iter. 8: Coupled cluster CC3 energy : -198.2815067293551010
Iter. 9: Coupled cluster CC3 energy : -198.2815067298217002
CC3 energy converged to within 0.10D-07 is -198.281506729822
Final 2-norm of the CC vector function: 7.83858150D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6589729126
Total RSTAR energy: -198.2690158591
Total CC3 energy: -198.2815067298
+--------------------------------------------+
! 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= 1.109873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7089732087 19.2921423754
2 0.7966647789 21.6783513851
3 0.9971218796 27.1330665698
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.572533521160665
@@ 1 2 -197.484841950924505
@@ 1 3 -197.284384850226047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7413 %
Double Excitation Contribution : 3.2587 %
||T1||/||T2|| : 5.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.693169 |
| 7 7 | 1 1 | 183 | | -0.693169 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.066618 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.066618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6572 %
Double Excitation Contribution : 4.3428 %
||T1||/||T2|| : 4.6932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.679577 |
| 7 7 | 1 1 | 183 | | 0.679577 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.067933 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.107942 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.067933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0881 %
Double Excitation Contribution : 96.9119 %
||T1||/||T2|| : 0.1785
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 | | -0.158385 |
| 2 2 | 1 1 | 82 | | 0.049952 |
| 3 3 | 1 1 | 97 | | 0.049952 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.234295 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.234295 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.564649 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.564649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8818
Printed all single excitations greater than 0.035146
Printed all double excitations greater than 0.196888
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= 0.997122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708821 19.288006
2 0.796352 21.669833
3 1.004935 27.345674
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= 1.004935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708830 19.288237
2 0.796370 21.670323
3 1.004416 27.331543
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= 1.004416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708828 19.288203
2 0.796367 21.670259
3 1.004448 27.332423
Converged root to diff. -0.000032 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.277058617706615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7671 %
Double Excitation Contribution : 3.2329 %
||T1||/||T2|| : 5.4710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.693262 |
| 7 7 | 1 1 | 183 | | -0.693262 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.066124 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.066124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7172 %
Double Excitation Contribution : 4.2828 %
||T1||/||T2|| : 4.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.679833 |
| 7 7 | 1 1 | 183 | | 0.679833 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.067264 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.106543 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.067264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195670
Printed all double excitations greater than 0.041390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4502 %
Double Excitation Contribution : 96.5498 %
||T1||/||T2|| : 0.1890
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 | | -0.168090 |
| 2 2 | 1 1 | 82 | | 0.051668 |
| 3 3 | 1 1 | 97 | | 0.051668 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.234193 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.234193 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.562670 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.562670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8812
Printed all single excitations greater than 0.037149
Printed all double excitations greater than 0.196520
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= 0.796367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708581 19.281458
2 0.795875 21.656851
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= 0.795875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708580 19.281429
2 0.795873 21.656799
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.485633995657196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8129 %
Double Excitation Contribution : 3.1871 %
||T1||/||T2|| : 5.5115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.693428 |
| 7 7 | 1 1 | 183 | | -0.693428 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.065254 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.065254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8198 %
Double Excitation Contribution : 4.1802 %
||T1||/||T2|| : 4.7878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.680272 |
| 7 7 | 1 1 | 183 | | 0.680272 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.066115 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.104173 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.066115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040891
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708486 19.278887
Converged root to diff. 0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.573020628925775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8302 %
Double Excitation Contribution : 3.1698 %
||T1||/||T2|| : 5.5270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.693491 |
| 7 7 | 1 1 | 183 | | -0.693491 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.064924 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.064924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196805
Printed all double excitations greater than 0.035608
--------------------------
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= 1.042272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6740522814 18.3418956073
2 0.6944853990 18.8979090205
3 1.0421464199 28.3582466359
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.607454448401484
@@ 1 2 -197.587021330816526
@@ 1 3 -197.239360309886877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0310 %
Double Excitation Contribution (+/-): 0.5099 % / 0.4591 %
||T1||/||T2|| : 10.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.693790 |
| 7 7 | 1 1 | 183 | | 0.693790 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.046381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8652 %
Double Excitation Contribution (+/-): 0.2625 % / 0.8723 %
||T1||/||T2|| : 9.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.699132 |
| 7 7 | 1 1 | 183 | | 0.699132 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.054306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7416 %
Double Excitation Contribution (+/-): 1.2040 % / 1.0544 %
||T1||/||T2|| : 6.5787
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 | | 0.936388 |
| 5 5 | 1 2 | 140 | | 0.233117 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.035400 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.035400 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.086320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030056
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= 1.042146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674052 18.341883
2 0.694485 18.897897
3 1.042146 28.358236
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.239360699578981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0310 %
Double Excitation Contribution (+/-): 0.5099 % / 0.4591 %
||T1||/||T2|| : 10.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.693790 |
| 7 7 | 1 1 | 183 | | 0.693790 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.046381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8652 %
Double Excitation Contribution (+/-): 0.2625 % / 0.8723 %
||T1||/||T2|| : 9.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.699132 |
| 7 7 | 1 1 | 183 | | 0.699132 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.054306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7416 %
Double Excitation Contribution (+/-): 1.2040 % / 1.0544 %
||T1||/||T2|| : 6.5787
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 | | 0.936388 |
| 5 5 | 1 2 | 140 | | 0.233117 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.035400 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.035400 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.086320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030056
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= 0.694485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673420 18.324692
2 0.693943 18.883160
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= 0.693943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673419 18.324650
2 0.693942 18.883118
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.587564896567415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0554 %
Double Excitation Contribution (+/-): 0.4913 % / 0.4533 %
||T1||/||T2|| : 10.2405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.693873 |
| 7 7 | 1 1 | 183 | | 0.693873 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.045005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8947 %
Double Excitation Contribution (+/-): 0.2576 % / 0.8477 %
||T1||/||T2|| : 9.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.699238 |
| 7 7 | 1 1 | 183 | | 0.699238 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.052851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021027
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.673419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673392 18.323928
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.608114763427125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0567 %
Double Excitation Contribution (+/-): 0.4905 % / 0.4528 %
||T1||/||T2|| : 10.2473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.693876 |
| 7 7 | 1 1 | 183 | | 0.693876 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.044956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019425
*******************************************************************************
--------------------------
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= 1.118844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4422471476 12.0341570489
2 0.9760261714 26.5590231493
3 1.0174624177 27.6865607675
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.839259582228152
@@ 2 2 -197.305480558408391
@@ 2 3 -197.264044312111650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1744 %
Double Excitation Contribution : 4.8256 %
||T1||/||T2|| : 4.4410
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 | | 0.971043 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050835 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.110899 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.091573 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.047511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.043934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8465 %
Double Excitation Contribution : 99.1535 %
||T1||/||T2|| : 0.0924
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 | | -0.088507 |
| 1 2 | 2 1 | 47 | | -0.021451 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.586203 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.743829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.018401
Printed all double excitations greater than 0.199152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2115 %
Double Excitation Contribution : 6.7885 %
||T1||/||T2|| : 3.7055
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 | | 0.935254 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.066534 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.091798 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.125743 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.076195 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.062300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.193092
Printed all double excitations greater than 0.052109
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= 1.017462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441969 12.026582
2 0.984995 26.803075
3 1.017534 27.688518
Converged root to diff. -0.000072 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.263972390540630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2463 %
Double Excitation Contribution : 4.7537 %
||T1||/||T2|| : 4.4762
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 | | 0.971414 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050531 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.109592 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.090221 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.047101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.043606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9019 %
Double Excitation Contribution : 99.0981 %
||T1||/||T2|| : 0.0954
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 | | -0.090971 |
| 1 2 | 2 1 | 47 | | -0.022172 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.582243 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.744999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.018994
Printed all double excitations greater than 0.199096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6024 %
Double Excitation Contribution : 6.3976 %
||T1||/||T2|| : 3.8250
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 | | 0.937401 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.066387 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.091857 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.116928 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.072268 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.193497
Printed all double excitations greater than 0.050587
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= 0.984995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441884 12.024288
2 0.987722 26.877280
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= 0.987722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441894 12.024548
2 0.987499 26.871201
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= 0.987499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441893 12.024526
2 0.987517 26.871695
Converged root to diff. -0.000018 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.293990080601247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2676 %
Double Excitation Contribution : 4.7324 %
||T1||/||T2|| : 4.4868
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 | | 0.971525 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050436 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.109204 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.089823 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9196 %
Double Excitation Contribution : 99.0804 %
||T1||/||T2|| : 0.0963
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 | | -0.091669 |
| 1 2 | 2 1 | 47 | | -0.022386 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.581023 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.745366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.019179
Printed all double excitations greater than 0.199078
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440808 11.994997
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440805 11.994925
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 -197.840701331063713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5457 %
Double Excitation Contribution : 4.4543 %
||T1||/||T2|| : 4.6314
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 | | 0.972962 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.049176 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.104082 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.084585 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.045322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.042211
*******************************************************************************
--------------------------
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= 1.108307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4296098854 11.6902796529
2 0.9592045983 26.1012848612
3 0.9890771783 26.9141591108
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.851896844387937
@@ 2 2 -197.322302131488755
@@ 2 3 -197.292429551567864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4609 %
Double Excitation Contribution (+/-): 0.4368 % / 1.1022 %
||T1||/||T2|| : 7.9984
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 | | 0.984330 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.050595 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.039212 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.046404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4859 %
Double Excitation Contribution (+/-): 89.0220 % / 10.4921 %
||T1||/||T2|| : 0.0699
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 | | 0.036707 |
| 2 1 | 1 3 | 31 | | 0.023686 |
| 5 6 | 2 1 | 112 | | 0.051200 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.204953 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.216999 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.907265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.013941
Printed all double excitations greater than 0.199514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1994 %
Double Excitation Contribution (+/-): 1.3506 % / 12.4500 %
||T1||/||T2|| : 2.4992
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 | | 0.246759 |
| 5 6 | 2 1 | 112 | | 0.849713 |
| 5 6 | 3 1 | 113 | | -0.204999 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.233457 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.096309 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.164894 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.138847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.185687
Printed all double excitations greater than 0.074298
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= 0.989077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429249 11.680466
2 0.968935 26.366057
3 0.990910 26.964029
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= 0.990910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429261 11.680781
2 0.968792 26.362178
3 0.990911 26.964063
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.290595625115543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4893 %
Double Excitation Contribution (+/-): 0.4282 % / 1.0825 %
||T1||/||T2|| : 8.0743
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 | | 0.984479 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.049848 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.038445 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.045636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7421 %
Double Excitation Contribution (+/-): 87.8793 % / 11.3786 %
||T1||/||T2|| : 0.0865
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 | | 0.037430 |
| 2 1 | 1 3 | 31 | | 0.027576 |
| 5 6 | 2 1 | 112 | | 0.069085 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.205061 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.226481 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.900724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.017229
Printed all double excitations greater than 0.199257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7573 %
Double Excitation Contribution (+/-): 0.4914 % / 3.7514 %
||T1||/||T2|| : 4.7508
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 | | 0.205249 |
| 5 6 | 2 1 | 112 | | 0.909405 |
| 5 6 | 3 1 | 113 | | -0.221007 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.114540 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.098366 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.048057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041196
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= 0.968792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429201 11.679143
2 0.970503 26.408722
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= 0.970503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429211 11.679432
2 0.970371 26.405152
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= 0.970371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429210 11.679410
2 0.970382 26.405424
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.311125228384384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4936 %
Double Excitation Contribution (+/-): 0.4269 % / 1.0795 %
||T1||/||T2|| : 8.0860
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 | | 0.984503 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.049745 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.038345 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.045530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8172 %
Double Excitation Contribution (+/-): 87.6720 % / 11.5108 %
||T1||/||T2|| : 0.0908
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 | | 0.037801 |
| 2 1 | 1 3 | 31 | | 0.028341 |
| 5 6 | 2 1 | 112 | | 0.073512 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | -0.205033 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.227863 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.899554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.018080
Printed all double excitations greater than 0.199181
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427999 11.646432
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427993 11.646291
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.853513390374758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5866 %
Double Excitation Contribution (+/-): 0.3988 % / 1.0146 %
||T1||/||T2|| : 8.3516
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 | | 0.984988 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.047246 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.035825 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.042982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023778
*******************************************************************************
--------------------------
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= 1.118844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4422471476 12.0341570489
2 0.9760261714 26.5590231493
3 1.0174624177 27.6865607675
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.839259582228124
@@ 3 2 -197.305480558408647
@@ 3 3 -197.264044312111594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1744 %
Double Excitation Contribution : 4.8256 %
||T1||/||T2|| : 4.4410
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 | | 0.971043 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050835 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.091573 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.110899 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.047511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.043934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8465 %
Double Excitation Contribution : 99.1535 %
||T1||/||T2|| : 0.0924
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 | | -0.088507 |
| 1 3 | 2 1 | 55 | | -0.021451 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.586203 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.743829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.018401
Printed all double excitations greater than 0.199152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2115 %
Double Excitation Contribution : 6.7885 %
||T1||/||T2|| : 3.7055
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 | | 0.935254 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.066534 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.091798 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.076195 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.125743 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.062300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.193092
Printed all double excitations greater than 0.052109
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= 1.017462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441969 12.026582
2 0.984995 26.803075
3 1.017534 27.688518
Converged root to diff. -0.000072 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.263972390540602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2463 %
Double Excitation Contribution : 4.7537 %
||T1||/||T2|| : 4.4762
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 | | 0.971414 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050531 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.090221 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.109592 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.047101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.043606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9019 %
Double Excitation Contribution : 99.0981 %
||T1||/||T2|| : 0.0954
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 | | -0.090971 |
| 1 3 | 2 1 | 55 | | -0.022172 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.582243 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.744999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.018994
Printed all double excitations greater than 0.199096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6024 %
Double Excitation Contribution : 6.3976 %
||T1||/||T2|| : 3.8250
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 | | 0.937401 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.066387 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.091857 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.072268 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.116928 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.193497
Printed all double excitations greater than 0.050587
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= 0.984995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441884 12.024288
2 0.987722 26.877280
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= 0.987722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441894 12.024548
2 0.987499 26.871201
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= 0.987499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441893 12.024526
2 0.987517 26.871695
Converged root to diff. -0.000018 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.293990080601475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2676 %
Double Excitation Contribution : 4.7324 %
||T1||/||T2|| : 4.4868
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 | | 0.971525 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050436 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.089823 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.109204 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9196 %
Double Excitation Contribution : 99.0804 %
||T1||/||T2|| : 0.0963
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 | | -0.091669 |
| 1 3 | 2 1 | 55 | | -0.022386 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.581023 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.745366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.019179
Printed all double excitations greater than 0.199078
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440808 11.994997
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440805 11.994925
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 -197.840701331063656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5457 %
Double Excitation Contribution : 4.4543 %
||T1||/||T2|| : 4.6314
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 | | 0.972962 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.049176 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.084585 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.104082 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.045322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.042211
*******************************************************************************
--------------------------
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= 1.108307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4296098854 11.6902796529
2 0.9592045983 26.1012848612
3 0.9890771783 26.9141591108
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.851896844387880
@@ 3 2 -197.322302131488954
@@ 3 3 -197.292429551567807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4609 %
Double Excitation Contribution (+/-): 0.4368 % / 1.1022 %
||T1||/||T2|| : 7.9984
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 | | 0.984330 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.046404 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.050595 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.039212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4859 %
Double Excitation Contribution (+/-): 89.0220 % / 10.4921 %
||T1||/||T2|| : 0.0699
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 | | 0.036707 |
| 3 1 | 1 3 | 31 | | 0.023686 |
| 5 7 | 2 1 | 120 | | 0.051200 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.216999 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.907265 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.204953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.013941
Printed all double excitations greater than 0.199514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1994 %
Double Excitation Contribution (+/-): 1.3506 % / 12.4500 %
||T1||/||T2|| : 2.4992
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 | | 0.246759 |
| 5 7 | 2 1 | 120 | | 0.849713 |
| 5 7 | 3 1 | 121 | | -0.204999 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.164894 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.233457 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.096309 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.138847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.185687
Printed all double excitations greater than 0.074298
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= 0.989077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429249 11.680466
2 0.968935 26.366057
3 0.990910 26.964029
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= 0.990910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429261 11.680781
2 0.968792 26.362178
3 0.990911 26.964063
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.290595625115486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4893 %
Double Excitation Contribution (+/-): 0.4282 % / 1.0825 %
||T1||/||T2|| : 8.0743
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 | | 0.984479 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.045636 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.049848 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.038445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7421 %
Double Excitation Contribution (+/-): 87.8793 % / 11.3786 %
||T1||/||T2|| : 0.0865
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 | | 0.037430 |
| 3 1 | 1 3 | 31 | | 0.027576 |
| 5 7 | 2 1 | 120 | | 0.069085 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.226481 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.900724 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.205061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.017229
Printed all double excitations greater than 0.199257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7573 %
Double Excitation Contribution (+/-): 0.4914 % / 3.7514 %
||T1||/||T2|| : 4.7508
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 | | 0.205249 |
| 5 7 | 2 1 | 120 | | 0.909405 |
| 5 7 | 3 1 | 121 | | -0.221007 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.098366 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.114540 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.048057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041196
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= 0.968792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429201 11.679143
2 0.970503 26.408722
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= 0.970503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429211 11.679432
2 0.970371 26.405152
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= 0.970371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429210 11.679410
2 0.970382 26.405424
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.311125228384554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4936 %
Double Excitation Contribution (+/-): 0.4269 % / 1.0795 %
||T1||/||T2|| : 8.0860
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 | | 0.984503 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.045530 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.049745 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.038345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8172 %
Double Excitation Contribution (+/-): 87.6720 % / 11.5108 %
||T1||/||T2|| : 0.0908
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 | | 0.037801 |
| 3 1 | 1 3 | 31 | | 0.028341 |
| 5 7 | 2 1 | 120 | | 0.073512 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.227863 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.899554 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | 0.205033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.018080
Printed all double excitations greater than 0.199181
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427999 11.646432
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427993 11.646291
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.853513390374701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5866 %
Double Excitation Contribution (+/-): 0.3988 % / 1.0146 %
||T1||/||T2|| : 8.3516
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 | | 0.984988 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.042982 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.047246 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.035825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023778
*******************************************************************************
--------------------------
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= 1.217125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7089782158 19.2922786278
2 0.7091326005 19.2964796482
3 0.9505969070 25.8670576653
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.572528513980160
@@ 4 2 -197.572374129314056
@@ 4 3 -197.330909822818114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0963 %
Double Excitation Contribution : 3.9037 %
||T1||/||T2|| : 4.9615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.690417 |
| 7 6 | 1 1 | 71 | | -0.690417 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.061797 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.061797 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.061797 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.061797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196057
Printed all double excitations greater than 0.039516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7208 %
Double Excitation Contribution : 4.2792 %
||T1||/||T2|| : 4.7296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.689503 |
| 7 6 | 1 1 | 71 | | 0.689503 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.070222 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.063431 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.063431 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.070222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1156 %
Double Excitation Contribution : 99.8844 %
||T1||/||T2|| : 0.0340
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 | | -0.023917 |
| 3 2 | 1 1 | 25 | | -0.023917 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.864365 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.278781 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.278781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.006799
Printed all double excitations greater than 0.199884
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= 0.950597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708533 19.280168
2 0.708762 19.286385
3 0.971502 26.435904
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= 0.971502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708560 19.280895
2 0.708788 19.287107
3 0.970009 26.395281
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= 0.970009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708557 19.280817
2 0.708786 19.287039
3 0.970116 26.398203
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= 0.970116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708557 19.280822
2 0.708786 19.287044
3 0.970108 26.397993
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.311398304787531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1844 %
Double Excitation Contribution : 3.8156 %
||T1||/||T2|| : 5.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.690733 |
| 7 6 | 1 1 | 71 | | -0.690733 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.060566 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.060566 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.060566 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.060566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8167 %
Double Excitation Contribution : 4.1833 %
||T1||/||T2|| : 4.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.689850 |
| 7 6 | 1 1 | 71 | | 0.689850 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.069022 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.062287 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.062287 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.069022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1336 %
Double Excitation Contribution : 99.8664 %
||T1||/||T2|| : 0.0366
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 | | -0.025721 |
| 3 2 | 1 1 | 25 | | -0.025721 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.862461 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.280360 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.280360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.007309
Printed all double excitations greater than 0.199866
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= 0.708786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708204 19.271221
2 0.708486 19.278887
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= 0.708486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708204 19.271208
2 0.708486 19.278875
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.573021085062209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2612 %
Double Excitation Contribution : 3.7388 %
||T1||/||T2|| : 5.0741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.691012 |
| 7 6 | 1 1 | 71 | | -0.691012 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.059507 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.059507 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.059507 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.059507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9012 %
Double Excitation Contribution : 4.0988 %
||T1||/||T2|| : 4.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.690156 |
| 7 6 | 1 1 | 71 | | 0.690156 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.067958 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.061264 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.061264 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.067958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040491
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708203 19.271195
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.573303312795133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2612 %
Double Excitation Contribution : 3.7388 %
||T1||/||T2|| : 5.0741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.691012 |
| 7 6 | 1 1 | 71 | | -0.691012 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.059507 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.059507 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.059507 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.059507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038672
*******************************************************************************
--------------------------
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= 1.238456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6948642986 18.9082194030
2 0.7088883241 19.2898325478
3 0.8977800512 24.4298379085
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.586642431222089
@@ 4 2 -197.572618405768736
@@ 4 3 -197.383726678647633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8446 %
Double Excitation Contribution (+/-): 0.2659 % / 0.8895 %
||T1||/||T2|| : 9.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.699056 |
| 7 6 | 1 1 | 71 | | 0.699056 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.029895 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025416 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.025416 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7098 %
Double Excitation Contribution (+/-): 0.2753 % / 1.0148 %
||T1||/||T2|| : 8.7469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.699813 |
| 7 6 | 1 1 | 71 | | 0.699813 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.034344 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.026132 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026132 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.034344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0692 %
Double Excitation Contribution (+/-): 0.0959 % / 99.8348 %
||T1||/||T2|| : 0.0263
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 | | 0.017629 |
| 3 2 | 1 1 | 25 | | -0.017629 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.869768 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.275303 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.275303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.005263
Printed all double excitations greater than 0.199931
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= 0.897780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694244 18.891353
2 0.708373 19.275821
3 0.925972 25.196988
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= 0.925972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694284 18.892417
2 0.708405 19.276673
3 0.923906 25.140753
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= 0.923906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694277 18.892231
2 0.708398 19.276489
3 0.924059 25.144916
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= 0.924059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694277 18.892244
2 0.708398 19.276502
3 0.924047 25.144609
Converged root to diff. 0.000011 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.357459339897673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8761 %
Double Excitation Contribution (+/-): 0.2609 % / 0.8631 %
||T1||/||T2|| : 9.3795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.699168 |
| 7 6 | 1 1 | 71 | | 0.699168 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.029092 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.024658 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024658 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7470 %
Double Excitation Contribution (+/-): 0.2698 % / 0.9832 %
||T1||/||T2|| : 8.8774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.699945 |
| 7 6 | 1 1 | 71 | | 0.699945 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.033529 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025431 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025431 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0788 %
Double Excitation Contribution (+/-): 0.1060 % / 99.8152 %
||T1||/||T2|| : 0.0281
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 | | 0.019070 |
| 3 2 | 1 1 | 25 | | -0.019070 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.867731 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.277254 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.277254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.005614
Printed all double excitations greater than 0.199921
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= 0.708398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693963 18.883699
2 0.708136 19.269359
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= 0.708136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693962 18.883678
2 0.708135 19.269339
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.573371543023825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8937 %
Double Excitation Contribution (+/-): 0.2578 % / 0.8486 %
||T1||/||T2|| : 9.4546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.699234 |
| 7 6 | 1 1 | 71 | | 0.699234 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.028656 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.024249 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024249 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7676 %
Double Excitation Contribution (+/-): 0.2665 % / 0.9659 %
||T1||/||T2|| : 8.9522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.700021 |
| 7 6 | 1 1 | 71 | | 0.700021 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.033078 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025033 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025033 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022203
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.693962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693946 18.883237
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.587560502085211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8947 %
Double Excitation Contribution (+/-): 0.2576 % / 0.8477 %
||T1||/||T2|| : 9.4591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.699238 |
| 7 6 | 1 1 | 71 | | 0.699238 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.028636 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.024231 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024231 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021027
*******************************************************************************
--------------------------
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= 1.066021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4789105849 13.0318199269
2 0.5012871006 13.6407158927
3 1.0434386695 28.3934105349
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.802596144958187
@@ 5 2 -197.780219629267066
@@ 5 3 -197.238068060336161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8840 %
Double Excitation Contribution : 4.1160 %
||T1||/||T2|| : 4.8265
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 | | 0.690608 |
| 3 7 | 1 1 | 184 | | -0.690608 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.049920 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.044057 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.074542 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.044057 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.049920 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.074542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5234 %
Double Excitation Contribution : 4.4766 %
||T1||/||T2|| : 4.6194
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 | | 0.689846 |
| 3 7 | 1 1 | 184 | | 0.689846 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.058019 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.044071 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.074569 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.044071 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.058019 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.074569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4289 %
Double Excitation Contribution : 79.5711 %
||T1||/||T2|| : 0.5067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.135663 |
| 5 1 | 1 3 | 57 | | -0.427406 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.554608 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.235744 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.554608 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.235744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.090397
Printed all double excitations greater than 0.178405
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= 1.043439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478856 13.030333
2 0.501227 13.639079
3 1.044880 28.432628
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= 1.044880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478860 13.030448
2 0.501232 13.639210
3 1.044790 28.430182
Converged root to diff. 0.000090 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.236716743118819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8943 %
Double Excitation Contribution : 4.1057 %
||T1||/||T2|| : 4.8328
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 | | 0.690645 |
| 3 7 | 1 1 | 184 | | -0.690645 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.049782 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.044010 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.074391 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.044010 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.049782 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.074391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5358 %
Double Excitation Contribution : 4.4642 %
||T1||/||T2|| : 4.6261
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 | | 0.689890 |
| 3 7 | 1 1 | 184 | | 0.689890 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.057854 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.044020 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.074408 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.044020 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.057854 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.074408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3978 %
Double Excitation Contribution : 77.6022 %
||T1||/||T2|| : 0.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.137992 |
| 5 1 | 1 3 | 57 | | -0.448752 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.547417 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.232067 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.547417 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.232067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.094653
Printed all double excitations greater than 0.176184
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= 0.501232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477852 13.003023
2 0.500122 13.609018
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= 0.500122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477850 13.002962
2 0.500120 13.608949
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.781387026861495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0897 %
Double Excitation Contribution : 3.9103 %
||T1||/||T2|| : 4.9572
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 | | 0.691353 |
| 3 7 | 1 1 | 184 | | -0.691353 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.046985 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.043088 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.071570 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.043088 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.046985 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.071570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7700 %
Double Excitation Contribution : 4.2300 %
||T1||/||T2|| : 4.7582
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 | | 0.690734 |
| 3 7 | 1 1 | 184 | | 0.690734 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.054688 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.042988 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.071321 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.042988 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054688 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.071321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195724
Printed all double excitations greater than 0.041134
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477822 13.002188
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.803685082479888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0961 %
Double Excitation Contribution : 3.9039 %
||T1||/||T2|| : 4.9614
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 | | 0.691376 |
| 3 7 | 1 1 | 184 | | -0.691376 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.046909 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.043051 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.071486 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.043051 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.046909 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.071486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196057
Printed all double excitations greater than 0.039517
*******************************************************************************
--------------------------
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= 1.039078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4515765334 12.2880225512
2 0.4703434103 12.7986952470
3 1.0229481513 27.8358351707
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.829930196399204
@@ 5 2 -197.811163319569516
@@ 5 3 -197.258558578566351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8293 %
Double Excitation Contribution (+/-): 0.3679 % / 0.8027 %
||T1||/||T2|| : 9.1881
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 | | 0.697775 |
| 3 7 | 1 1 | 184 | | 0.697775 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.024706 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024821 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.030366 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.024821 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030366 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.024706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7289 %
Double Excitation Contribution (+/-): 0.3246 % / 0.9465 %
||T1||/||T2|| : 8.8130
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 | | -0.700016 |
| 3 7 | 1 1 | 184 | | 0.700016 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029705 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.030747 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029705 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7319 %
Double Excitation Contribution (+/-): 0.2807 % / 61.9875 %
||T1||/||T2|| : 0.7784
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 | | 0.601218 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.534242 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.534242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.122853
Printed all double excitations greater than 0.157820
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= 1.022948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451536 12.286929
2 0.470307 12.797698
3 1.024075 27.866487
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= 1.024075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451542 12.287080
2 0.470312 12.797850
3 1.023996 27.864343
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 -197.257510935832130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8314 %
Double Excitation Contribution (+/-): 0.3672 % / 0.8013 %
||T1||/||T2|| : 9.1964
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 | | 0.697783 |
| 3 7 | 1 1 | 184 | | 0.697783 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.024666 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024781 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.030324 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.024781 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030324 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.024666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7311 %
Double Excitation Contribution (+/-): 0.3240 % / 0.9448 %
||T1||/||T2|| : 8.8211
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 | | -0.700025 |
| 3 7 | 1 1 | 184 | | 0.700025 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029658 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.030706 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029658 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5608 %
Double Excitation Contribution (+/-): 0.2943 % / 59.1449 %
||T1||/||T2|| : 0.8261
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 | | 0.623529 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.521638 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.521638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.127375
Printed all double excitations greater than 0.154194
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= 0.470312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450310 12.253564
2 0.469174 12.766881
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= 0.469174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450306 12.253459
2 0.469170 12.766775
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.812336356075122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8915 %
Double Excitation Contribution (+/-): 0.3470 % / 0.7615 %
||T1||/||T2|| : 9.4454
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 | | 0.697993 |
| 3 7 | 1 1 | 184 | | 0.697993 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.023296 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.023442 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028978 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.023442 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.028978 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.023296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7964 %
Double Excitation Contribution (+/-): 0.3067 % / 0.8969 %
||T1||/||T2|| : 9.0600
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 | | -0.700259 |
| 3 7 | 1 1 | 184 | | 0.700259 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.028209 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.029307 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.028209 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.029307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450277 12.252673
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.831229257197890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8931 %
Double Excitation Contribution (+/-): 0.3465 % / 0.7604 %
||T1||/||T2|| : 9.4523
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 | | 0.698000 |
| 3 7 | 1 1 | 184 | | 0.698000 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.023266 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.023411 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028945 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.023411 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.028945 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.023266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021042
*******************************************************************************
--------------------------
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= 1.175344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4363580968 11.8739078255
2 0.5884270454 16.0119144122
3 1.0183594400 27.7109699868
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.845148633007653
@@ 6 2 -197.693079684411259
@@ 6 3 -197.263147289781728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8395 %
Double Excitation Contribution : 4.1605 %
||T1||/||T2|| : 4.7996
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 | | 0.957772 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.048235 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.073936 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.093805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4097 %
Double Excitation Contribution : 4.5903 %
||T1||/||T2|| : 4.5591
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 | | 0.954779 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.100187 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.045608 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.082413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2177 %
Double Excitation Contribution : 99.7823 %
||T1||/||T2|| : 0.0467
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 | | -0.017484 |
| 1 6 | 3 1 | 114 | | -0.015667 |
| 1 6 | 4 1 | 115 | | 0.010343 |
| 2 5 | 1 2 | 97 | | 0.012631 |
| 4 7 | 1 1 | 139 | | -0.015667 |
| 5 2 | 1 1 | 46 | | -0.032813 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.380440 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.314227 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.822862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.009331
Printed all double excitations greater than 0.199782
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= 1.018359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436000 11.864168
2 0.588081 16.002508
3 1.034765 28.157396
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= 1.034765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436036 11.865151
2 0.588116 16.003448
3 1.033156 28.113613
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= 1.033156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436032 11.865031
2 0.588111 16.003320
3 1.033310 28.117801
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= 1.033310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436032 11.865042
2 0.588112 16.003332
3 1.033296 28.117410
Converged root to diff. 0.000014 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.248210875805597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9039 %
Double Excitation Contribution : 4.0961 %
||T1||/||T2|| : 4.8387
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 | | 0.958062 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.047794 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.072606 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.092494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4921 %
Double Excitation Contribution : 4.5079 %
||T1||/||T2|| : 4.6025
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 | | 0.955154 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.098803 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.045149 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.080996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1702 %
Double Excitation Contribution : 99.8298 %
||T1||/||T2|| : 0.0413
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 | | -0.014210 |
| 1 6 | 3 1 | 114 | | -0.015610 |
| 1 6 | 4 1 | 115 | | 0.010146 |
| 2 5 | 1 2 | 97 | | 0.014999 |
| 4 7 | 1 1 | 139 | | -0.015610 |
| 5 2 | 1 1 | 46 | | -0.025569 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.408029 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.277760 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.819459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.008252
Printed all double excitations greater than 0.199830
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= 0.588112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435261 11.844042
2 0.587343 15.982418
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= 0.587343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435259 11.844001
2 0.587341 15.982372
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.694165366231658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0627 %
Double Excitation Contribution : 3.9373 %
||T1||/||T2|| : 4.9394
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 | | 0.958780 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046660 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.069376 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.089257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6933 %
Double Excitation Contribution : 4.3067 %
||T1||/||T2|| : 4.7138
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 | | 0.956071 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.095359 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.043962 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.077507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041505
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435058 11.838541
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435058 11.838531
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.846448716807259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1056 %
Double Excitation Contribution : 3.8944 %
||T1||/||T2|| : 4.9677
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 | | 0.958990 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046344 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.068513 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.088383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039469
*******************************************************************************
--------------------------
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= 1.128954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4214475688 11.4681717186
2 0.5857432763 15.9388853407
3 1.0073989066 27.4127186999
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.860059161036588
@@ 6 2 -197.695763453487444
@@ 6 3 -197.274107823233152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7359 %
Double Excitation Contribution (+/-): 0.3439 % / 0.9201 %
||T1||/||T2|| : 8.8380
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 | | 0.975363 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.030561 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037657 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.042690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5300 %
Double Excitation Contribution (+/-): 0.3989 % / 1.0711 %
||T1||/||T2|| : 8.1870
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 | | 0.974670 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.047298 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.035385 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.041888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4935 %
Double Excitation Contribution (+/-): 2.8461 % / 96.6605 %
||T1||/||T2|| : 0.0704
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 | | 0.015544 |
| 1 6 | 2 1 | 113 | | -0.029476 |
| 1 6 | 3 1 | 114 | | 0.034432 |
| 4 7 | 1 1 | 139 | | 0.034432 |
| 5 2 | 1 1 | 46 | | -0.035493 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.536216 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.747983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.014049
Printed all double excitations greater than 0.199506
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= 1.007399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421144 11.459908
2 0.585451 15.930928
3 1.018891 27.725427
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= 1.018891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421169 11.460589
2 0.585475 15.931587
3 1.017852 27.697175
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= 1.017852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421164 11.460457
2 0.585470 15.931439
3 1.017946 27.699728
Converged root to diff. -0.000094 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.263560442756869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7519 %
Double Excitation Contribution (+/-): 0.3395 % / 0.9087 %
||T1||/||T2|| : 8.8950
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 | | 0.975433 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.030065 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037162 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.042189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.3923 % / 1.0557 %
||T1||/||T2|| : 8.2499
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 | | 0.974763 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.046757 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.034837 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.041345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5179 %
Double Excitation Contribution (+/-): 3.0872 % / 96.3949 %
||T1||/||T2|| : 0.0721
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 | | 0.014443 |
| 1 6 | 2 1 | 113 | | -0.028310 |
| 1 6 | 3 1 | 114 | | 0.036882 |
| 4 7 | 1 1 | 139 | | 0.036882 |
| 5 2 | 1 1 | 46 | | -0.035055 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.527902 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.749069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9191
Printed all single excitations greater than 0.014392
Printed all double excitations greater than 0.199481
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= 0.585470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420319 11.437466
2 0.584649 15.909102
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= 0.584649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420316 11.437389
2 0.584646 15.909014
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.696861207898820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8011 %
Double Excitation Contribution (+/-): 0.3258 % / 0.8731 %
||T1||/||T2|| : 9.0780
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 | | 0.975652 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.028589 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.035645 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.040660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6193 %
Double Excitation Contribution (+/-): 0.3725 % / 1.0082 %
||T1||/||T2|| : 8.4515
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 | | 0.975046 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.045076 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.033175 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.039660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023501
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420072 11.430748
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420071 11.430727
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.861435231090979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8160 %
Double Excitation Contribution (+/-): 0.3217 % / 0.8624 %
||T1||/||T2|| : 9.1355
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 | | 0.975724 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.028145 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.035188 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.040195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021763
*******************************************************************************
--------------------------
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= 1.175344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4363580968 11.8739078255
2 0.5884270454 16.0119144122
3 1.0183594400 27.7109699868
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.845148633007597
@@ 7 2 -197.693079684411231
@@ 7 3 -197.263147289781926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8395 %
Double Excitation Contribution : 4.1605 %
||T1||/||T2|| : 4.7996
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 | | 0.957772 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.073936 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.048235 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.093805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4097 %
Double Excitation Contribution : 4.5903 %
||T1||/||T2|| : 4.5591
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 | | 0.954779 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.045608 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.082413 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.100187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2177 %
Double Excitation Contribution : 99.7823 %
||T1||/||T2|| : 0.0467
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 | | -0.017484 |
| 1 7 | 3 1 | 122 | | 0.015667 |
| 1 7 | 4 1 | 123 | | 0.010343 |
| 3 5 | 1 2 | 97 | | 0.012631 |
| 4 6 | 1 1 | 112 | | -0.015667 |
| 5 3 | 1 1 | 54 | | -0.032813 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.314227 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.380440 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.822862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.009331
Printed all double excitations greater than 0.199782
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= 1.018359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436000 11.864168
2 0.588081 16.002508
3 1.034765 28.157396
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= 1.034765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436036 11.865151
2 0.588116 16.003448
3 1.033156 28.113613
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= 1.033156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436032 11.865031
2 0.588111 16.003320
3 1.033310 28.117801
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= 1.033310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436032 11.865042
2 0.588112 16.003332
3 1.033296 28.117410
Converged root to diff. 0.000014 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.248210875805853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9039 %
Double Excitation Contribution : 4.0961 %
||T1||/||T2|| : 4.8387
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 | | 0.958062 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.072606 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.047794 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.092494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4921 %
Double Excitation Contribution : 4.5079 %
||T1||/||T2|| : 4.6025
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 | | 0.955154 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.045149 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.080996 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.098803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1702 %
Double Excitation Contribution : 99.8298 %
||T1||/||T2|| : 0.0413
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 | | -0.014210 |
| 1 7 | 3 1 | 122 | | 0.015610 |
| 1 7 | 4 1 | 123 | | 0.010146 |
| 3 5 | 1 2 | 97 | | 0.014999 |
| 4 6 | 1 1 | 112 | | -0.015610 |
| 5 3 | 1 1 | 54 | | -0.025569 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.277760 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.408029 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.819459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.008252
Printed all double excitations greater than 0.199830
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= 0.588112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435261 11.844042
2 0.587343 15.982418
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= 0.587343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435259 11.844001
2 0.587341 15.982372
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.694165366231601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0627 %
Double Excitation Contribution : 3.9373 %
||T1||/||T2|| : 4.9394
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 | | 0.958780 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.069376 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046660 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.089257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6933 %
Double Excitation Contribution : 4.3067 %
||T1||/||T2|| : 4.7138
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 | | 0.956071 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.043962 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.077507 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.095359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041505
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435058 11.838541
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435058 11.838531
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.846448716807231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1056 %
Double Excitation Contribution : 3.8944 %
||T1||/||T2|| : 4.9677
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 | | 0.958990 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.068513 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046344 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.088383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039469
*******************************************************************************
--------------------------
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= 1.128954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4214475688 11.4681717186
2 0.5857432763 15.9388853407
3 1.0073989066 27.4127186999
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.860059161036531
@@ 7 2 -197.695763453487388
@@ 7 3 -197.274107823233351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7359 %
Double Excitation Contribution (+/-): 0.3439 % / 0.9201 %
||T1||/||T2|| : 8.8380
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 | | 0.975363 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.030561 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037657 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.042690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5300 %
Double Excitation Contribution (+/-): 0.3989 % / 1.0711 %
||T1||/||T2|| : 8.1870
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 | | 0.974670 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.035385 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.041888 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.047298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4935 %
Double Excitation Contribution (+/-): 2.8461 % / 96.6605 %
||T1||/||T2|| : 0.0704
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 | | 0.015544 |
| 1 7 | 2 1 | 121 | | -0.029476 |
| 1 7 | 3 1 | 122 | | -0.034432 |
| 4 6 | 1 1 | 112 | | 0.034432 |
| 5 3 | 1 1 | 54 | | -0.035493 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.536216 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.747983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.014049
Printed all double excitations greater than 0.199506
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= 1.007399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421144 11.459908
2 0.585451 15.930928
3 1.018891 27.725427
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= 1.018891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421169 11.460589
2 0.585475 15.931587
3 1.017852 27.697175
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= 1.017852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421164 11.460457
2 0.585470 15.931439
3 1.017946 27.699728
Converged root to diff. -0.000094 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.263560442756898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7519 %
Double Excitation Contribution (+/-): 0.3395 % / 0.9087 %
||T1||/||T2|| : 8.8950
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 | | 0.975433 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.030065 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037162 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.042189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.3923 % / 1.0557 %
||T1||/||T2|| : 8.2499
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 | | 0.974763 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.034837 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.041345 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.046757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5179 %
Double Excitation Contribution (+/-): 3.0872 % / 96.3949 %
||T1||/||T2|| : 0.0721
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 | | 0.014443 |
| 1 7 | 2 1 | 121 | | -0.028310 |
| 1 7 | 3 1 | 122 | | -0.036882 |
| 4 6 | 1 1 | 112 | | 0.036882 |
| 5 3 | 1 1 | 54 | | -0.035055 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.527902 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.749069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9191
Printed all single excitations greater than 0.014392
Printed all double excitations greater than 0.199481
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= 0.585470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420319 11.437466
2 0.584649 15.909102
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= 0.584649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420316 11.437389
2 0.584646 15.909014
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.696861207898763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8011 %
Double Excitation Contribution (+/-): 0.3258 % / 0.8731 %
||T1||/||T2|| : 9.0780
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 | | 0.975652 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.028589 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.035645 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.040660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6193 %
Double Excitation Contribution (+/-): 0.3725 % / 1.0082 %
||T1||/||T2|| : 8.4515
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 | | 0.975046 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.033175 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.039660 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.045076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023501
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420072 11.430748
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420071 11.430727
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.861435231090923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8160 %
Double Excitation Contribution (+/-): 0.3217 % / 0.8624 %
||T1||/||T2|| : 9.1355
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 | | 0.975724 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.028145 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.035188 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.040195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021763
*******************************************************************************
--------------------------
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= 1.292540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4795185781 13.0483642634
2 0.4845638476 13.1856530310
3 0.9328204536 25.3833357606
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.801988151763453
@@ 8 2 -197.796942882231377
@@ 8 3 -197.348686276265312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7674 %
Double Excitation Contribution : 4.2326 %
||T1||/||T2|| : 4.7567
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 | | 0.690202 |
| 3 6 | 1 1 | 71 | | 0.690171 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.067830 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.059988 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.059992 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.067832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9104 %
Double Excitation Contribution : 4.0896 %
||T1||/||T2|| : 4.8428
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 | | -0.690583 |
| 3 6 | 1 1 | 71 | | 0.690618 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.067947 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.057891 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.057889 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.067942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution : 99.9922 %
||T1||/||T2|| : 0.0088
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 | | -0.005397 |
| 2 7 | 3 1 | 88 | | -0.002249 |
| 3 6 | 1 1 | 71 | | 0.005398 |
| 3 6 | 3 1 | 73 | | 0.002257 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.688372 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.688361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
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= 0.932820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478611 13.023669
2 0.483623 13.160065
3 0.972936 26.474944
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= 0.972936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478699 13.026059
2 0.483714 13.162533
3 0.969041 26.368950
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= 0.969041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478688 13.025766
2 0.483703 13.162226
3 0.969424 26.379374
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= 0.969424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478689 13.025794
2 0.483704 13.162256
3 0.969387 26.378352
Converged root to diff. 0.000038 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.312120103668434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9251 %
Double Excitation Contribution : 4.0749 %
||T1||/||T2|| : 4.8519
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 | | 0.690756 |
| 3 6 | 1 1 | 71 | | 0.690756 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.065562 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.057710 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.057710 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.065562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0657 %
Double Excitation Contribution : 3.9343 %
||T1||/||T2|| : 4.9414
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 | | -0.691161 |
| 3 6 | 1 1 | 71 | | 0.691161 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.065661 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.055599 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.055599 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.065661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0054 %
Double Excitation Contribution : 99.9946 %
||T1||/||T2|| : 0.0074
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 | | -0.004012 |
| 2 7 | 3 1 | 88 | | -0.002317 |
| 3 6 | 1 1 | 71 | | 0.004012 |
| 3 6 | 3 1 | 73 | | 0.002317 |
| 6 3 | 1 1 | 40 | | -0.002048 |
| 7 2 | 1 1 | 25 | | 0.002048 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.686478 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.686478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
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= 0.483704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477827 13.002331
2 0.482809 13.137911
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= 0.482809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477825 13.002283
2 0.482808 13.137861
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.798699224450843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0947 %
Double Excitation Contribution : 3.9053 %
||T1||/||T2|| : 4.9605
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 | | 0.691371 |
| 3 6 | 1 1 | 71 | | 0.691371 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.063126 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.055284 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.055284 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.063126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2325 %
Double Excitation Contribution : 3.7675 %
||T1||/||T2|| : 5.0540
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 | | -0.691765 |
| 3 6 | 1 1 | 71 | | 0.691765 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.063204 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.053165 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.053165 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.063204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196196
Printed all double excitations greater than 0.038820
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477815 13.002013
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.803691547540012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0947 %
Double Excitation Contribution : 3.9053 %
||T1||/||T2|| : 4.9605
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 | | 0.691371 |
| 3 6 | 1 1 | 71 | | 0.691371 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.063126 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.055284 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.055284 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.063126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039523
*******************************************************************************
--------------------------
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= 1.267069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4710111878 12.8168663984
2 0.4860373386 13.2257487599
3 0.9631639093 26.2090231940
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.810495542022011
@@ 8 2 -197.795469391262856
@@ 8 3 -197.318342820488340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6903 %
Double Excitation Contribution (+/-): 0.3350 % / 0.9747 %
||T1||/||T2|| : 8.6806
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 | | 0.699878 |
| 3 6 | 1 1 | 71 | | 0.699878 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032670 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029447 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.029447 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6081 %
Double Excitation Contribution (+/-): 0.3588 % / 1.0331 %
||T1||/||T2|| : 8.4169
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 | | -0.700299 |
| 3 6 | 1 1 | 71 | | 0.700299 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032830 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.030551 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.030551 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.032830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 0.0397 % / 99.9574 %
||T1||/||T2|| : 0.0054
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 | | -0.001568 |
| 2 7 | 3 1 | 88 | | -0.001556 |
| 3 6 | 1 1 | 71 | | -0.001568 |
| 3 6 | 3 1 | 73 | | -0.001556 |
| 6 3 | 1 1 | 40 | | -0.002926 |
| 7 2 | 1 1 | 25 | | -0.002926 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.684833 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.684833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.001070
Printed all double excitations greater than 0.199997
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= 0.963164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470150 12.793426
2 0.485233 13.203873
3 0.992227 26.999883
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= 0.992227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470224 12.795459
2 0.485303 13.205769
3 0.989748 26.932426
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= 0.989748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470212 12.795131
2 0.485291 13.205440
3 0.989962 26.938237
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= 0.989962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470213 12.795160
2 0.485292 13.205468
3 0.989944 26.937737
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.291563097955645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7358 %
Double Excitation Contribution (+/-): 0.3228 % / 0.9414 %
||T1||/||T2|| : 8.8375
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 | | 0.700040 |
| 3 6 | 1 1 | 71 | | 0.700040 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.031694 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.028455 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.028455 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.031694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6570 %
Double Excitation Contribution (+/-): 0.3455 % / 0.9975 %
||T1||/||T2|| : 8.5710
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 | | -0.700473 |
| 3 6 | 1 1 | 71 | | 0.700473 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.031821 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029532 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.029532 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.031821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 0.0432 % / 99.9539 %
||T1||/||T2|| : 0.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 88 | | -0.001594 |
| 3 6 | 3 1 | 73 | | -0.001594 |
| 6 3 | 1 1 | 40 | | -0.003184 |
| 7 2 | 1 1 | 25 | | -0.003184 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.683327 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.683327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.001081
Printed all double excitations greater than 0.199997
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= 0.485292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469195 12.767441
2 0.484347 13.179755
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= 0.484347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469192 12.767352
2 0.484344 13.179665
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.797162925179776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7949 %
Double Excitation Contribution (+/-): 0.3071 % / 0.8979 %
||T1||/||T2|| : 9.0545
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 | | 0.700254 |
| 3 6 | 1 1 | 71 | | 0.700254 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030414 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.027166 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.027166 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7207 %
Double Excitation Contribution (+/-): 0.3284 % / 0.9509 %
||T1||/||T2|| : 8.7844
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 | | -0.700702 |
| 3 6 | 1 1 | 71 | | 0.700702 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030505 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.028211 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.028211 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022621
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469174 12.766877
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.812332607979926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7964 %
Double Excitation Contribution (+/-): 0.3067 % / 0.8969 %
||T1||/||T2|| : 9.0600
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 | | 0.700259 |
| 3 6 | 1 1 | 71 | | 0.700259 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030386 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.027139 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.027139 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.6589729126
Total MP2 energy: -198.2654153951
Total CC2 energy: -198.2674982303
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7036971 | 19.14857 | 154443.671 | 97.48 |
| ^1Ag | 2 | 0.7816643 | 21.27017 | 171555.492 | 96.49 |
| ^1Ag | 3 | 1.1019102 | 29.98450 | 241841.334 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6678315 | 18.17262 | 146572.073 | 99.17 |
| ^3Ag | 2 | 0.6883466 | 18.73086 | 151074.608 | 99.05 |
| ^3Ag | 3 | 1.0381646 | 28.24990 | 227850.789 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4290323 | 11.67456 | 94161.713 | 96.28 |
| ^1B3u | 2 | 1.0129328 | 27.56330 | 222313.045 | 96.68 |
| ^1B3u | 3 | 1.1130134 | 30.28663 | 244278.199 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4164236 | 11.33146 | 91394.407 | 98.75 |
| ^3B3u | 2 | 0.9869440 | 26.85611 | 216609.166 | 99.00 |
| ^3B3u | 3 | 1.1033299 | 30.02313 | 242152.915 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4290323 | 11.67456 | 94161.713 | 96.28 |
| ^1B2u | 2 | 1.0129328 | 27.56330 | 222313.045 | 96.68 |
| ^1B2u | 3 | 1.1130134 | 30.28663 | 244278.199 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4164236 | 11.33146 | 91394.407 | 98.75 |
| ^3B2u | 2 | 0.9869440 | 26.85611 | 216609.166 | 99.00 |
| ^3B2u | 3 | 1.1033299 | 30.02313 | 242152.915 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7026738 | 19.12073 | 154219.078 | 97.07 |
| ^1B1g | 2 | 0.7036970 | 19.14857 | 154443.642 | 96.83 |
| ^1B1g | 3 | 1.2417202 | 33.78892 | 272526.073 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6883468 | 18.73087 | 151074.663 | 99.05 |
| ^3B1g | 2 | 0.7028564 | 19.12570 | 154259.148 | 98.96 |
| ^3B1g | 3 | 1.2341871 | 33.58394 | 270872.762 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4711667 | 12.82110 | 103409.126 | 96.90 |
| ^1B1u | 2 | 0.4918125 | 13.38290 | 107940.357 | 96.59 |
| ^1B1u | 3 | 1.0537407 | 28.67374 | 231269.343 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4437356 | 12.07466 | 97388.704 | 99.05 |
| ^3B1u | 2 | 0.4621307 | 12.57522 | 101425.962 | 98.97 |
| ^3B1u | 3 | 1.0300179 | 28.02821 | 226062.796 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4295358 | 11.68826 | 94272.202 | 96.93 |
| ^1B2g | 2 | 0.5792232 | 15.76146 | 127124.790 | 96.56 |
| ^1B2g | 3 | 1.1758709 | 31.99707 | 258073.825 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4142645 | 11.27271 | 90920.553 | 99.00 |
| ^3B2g | 2 | 0.5764746 | 15.68667 | 126521.554 | 98.83 |
| ^3B2g | 3 | 1.1310990 | 30.77877 | 248247.543 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4295358 | 11.68826 | 94272.202 | 96.93 |
| ^1B3g | 2 | 0.5792232 | 15.76146 | 127124.790 | 96.56 |
| ^1B3g | 3 | 1.1758709 | 31.99707 | 258073.825 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4142645 | 11.27271 | 90920.553 | 99.00 |
| ^3B3g | 2 | 0.5764746 | 15.68667 | 126521.554 | 98.83 |
| ^3B3g | 3 | 1.1310990 | 30.77877 | 248247.543 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4711665 | 12.82109 | 103409.102 | 96.90 |
| ^1Au | 2 | 0.4757545 | 12.94594 | 104416.043 | 96.98 |
| ^1Au | 3 | 1.4752485 | 40.14355 | 323779.608 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4621305 | 12.57521 | 101425.931 | 98.97 |
| ^3Au | 2 | 0.4771455 | 12.98379 | 104721.332 | 98.91 |
| ^3Au | 3 | 1.4672377 | 39.92557 | 322021.446 | 98.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5638010821
2 ^1Ag -197.4858338888
3 ^1Ag -197.1655880243
1 ^3Ag -197.5996667230
2 ^3Ag -197.5791516607
3 ^3Ag -197.2293336392
1 ^1B3u -197.8384658955
2 ^1B3u -197.2545654559
3 ^1B3u -197.1544848484
1 ^3B3u -197.8510746659
2 ^3B3u -197.2805542398
3 ^3B3u -197.1641683561
1 ^1B2u -197.8384658955
2 ^1B2u -197.2545654559
3 ^1B2u -197.1544848484
1 ^3B2u -197.8510746659
2 ^3B2u -197.2805542398
3 ^3B2u -197.1641683561
1 ^1B1g -197.5648244037
2 ^1B1g -197.5638012113
3 ^1B1g -197.0257780672
1 ^3B1g -197.5791514132
2 ^3B1g -197.5646418291
3 ^3B1g -197.0333111057
1 ^1B1u -197.7963315799
2 ^1B1u -197.7756857731
3 ^1B1u -197.2137575596
1 ^3B1u -197.8237626420
2 ^3B1u -197.8053675383
3 ^3B1u -197.2374803350
1 ^1B2g -197.8379624710
2 ^1B2g -197.6882750615
3 ^1B2g -197.0916273533
1 ^3B2g -197.8532337078
2 ^3B2g -197.6910236071
3 ^3B2g -197.1363991899
1 ^1B3g -197.8379624710
2 ^1B3g -197.6882750615
3 ^1B3g -197.0916273533
1 ^3B3g -197.8532337078
2 ^3B3g -197.6910236071
3 ^3B3g -197.1363991899
1 ^1Au -197.7963316875
2 ^1Au -197.7917437279
3 ^1Au -196.7922497762
1 ^3Au -197.8053676823
2 ^3Au -197.7903527273
3 ^3Au -196.8002605485
Total SCF energy: -197.6589729126
Total RSTAR energy: -198.2674982303
Total CCSD energy: -198.2690158591
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7074557 | 19.25085 | 155268.578 | 97.47 |
| ^1Ag | 2 | 0.7965026 | 21.67394 | 174812.111 | 96.99 |
| ^1Ag | 3 | 1.1098725 | 30.20117 | 243588.859 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6704841 | 18.24480 | 147154.253 | 99.26 |
| ^3Ag | 2 | 0.6919485 | 18.82888 | 151865.138 | 99.14 |
| ^3Ag | 3 | 1.0422717 | 28.36166 | 228752.204 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4399334 | 11.97120 | 96554.225 | 96.70 |
| ^1B3u | 2 | 1.0186950 | 27.72010 | 223577.707 | 96.59 |
| ^1B3u | 3 | 1.1188436 | 30.44528 | 245557.784 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4263391 | 11.60128 | 93570.613 | 98.97 |
| ^3B3u | 2 | 0.9915122 | 26.98042 | 217611.771 | 99.08 |
| ^3B3u | 3 | 1.1083066 | 30.15856 | 243245.188 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4399334 | 11.97120 | 96554.225 | 96.70 |
| ^1B2u | 2 | 1.0186950 | 27.72010 | 223577.707 | 96.59 |
| ^1B2u | 3 | 1.1188436 | 30.44528 | 245557.784 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4263391 | 11.60128 | 93570.613 | 98.97 |
| ^3B2u | 2 | 0.9915122 | 26.98042 | 217611.771 | 99.08 |
| ^3B2u | 3 | 1.1083066 | 30.15856 | 243245.188 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7067329 | 19.23118 | 155109.942 | 97.11 |
| ^1B1g | 2 | 0.7074565 | 19.25087 | 155268.750 | 96.82 |
| ^1B1g | 3 | 1.2171246 | 33.11965 | 267127.978 | 12.94 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6919510 | 18.82894 | 151865.686 | 99.14 |
| ^3B1g | 2 | 0.7066076 | 19.22777 | 155082.433 | 99.04 |
| ^3B1g | 3 | 1.2384557 | 33.70009 | 271809.600 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4764931 | 12.96604 | 104578.157 | 96.98 |
| ^1B1u | 2 | 0.4992707 | 13.58585 | 109577.261 | 96.79 |
| ^1B1u | 3 | 1.0660209 | 29.00790 | 233964.542 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4477383 | 12.18358 | 98267.195 | 99.15 |
| ^3B1u | 2 | 0.4672189 | 12.71367 | 102542.694 | 99.08 |
| ^3B1u | 3 | 1.0390778 | 28.27474 | 228051.212 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4344575 | 11.82219 | 95352.392 | 96.96 |
| ^1B2g | 2 | 0.5864751 | 15.95880 | 128716.409 | 96.78 |
| ^1B2g | 3 | 1.1753439 | 31.98274 | 257958.177 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4186992 | 11.39338 | 91893.843 | 99.09 |
| ^3B2g | 2 | 0.5831213 | 15.86754 | 127980.330 | 98.98 |
| ^3B2g | 3 | 1.1289538 | 30.72040 | 247776.718 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4344575 | 11.82219 | 95352.392 | 96.96 |
| ^1B3g | 2 | 0.5864751 | 15.95880 | 128716.409 | 96.78 |
| ^1B3g | 3 | 1.1753439 | 31.98274 | 257958.177 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4186992 | 11.39338 | 91893.843 | 99.09 |
| ^3B3g | 2 | 0.5831213 | 15.86754 | 127980.330 | 98.98 |
| ^3B3g | 3 | 1.1289538 | 30.72040 | 247776.718 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4764933 | 12.96604 | 104578.194 | 96.98 |
| ^1Au | 2 | 0.4813370 | 13.09784 | 105641.250 | 97.10 |
| ^1Au | 3 | 1.2925401 | 35.17181 | 283679.764 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4672182 | 12.71365 | 102542.539 | 99.08 |
| ^3Au | 2 | 0.4827461 | 13.13619 | 105950.512 | 99.03 |
| ^3Au | 3 | 1.2670686 | 34.47869 | 278089.420 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5615601547
2 ^1Ag -197.4725132691
3 ^1Ag -197.1591433432
1 ^3Ag -197.5985317435
2 ^3Ag -197.5770673714
3 ^3Ag -197.2267441169
1 ^1B3u -197.8290824358
2 ^1B3u -197.2503208601
3 ^1B3u -197.1501722611
1 ^3B3u -197.8426767732
2 ^3B3u -197.2775036673
3 ^3B3u -197.1607092249
1 ^1B2u -197.8290824358
2 ^1B2u -197.2503208601
3 ^1B2u -197.1501722611
1 ^3B2u -197.8426767732
2 ^3B2u -197.2775036673
3 ^3B2u -197.1607092249
1 ^1B1g -197.5622829552
2 ^1B1g -197.5615593712
3 ^1B1g -197.0518912239
1 ^3B1g -197.5770648731
2 ^3B1g -197.5624082951
3 ^3B1g -197.0305601844
1 ^1B1u -197.7925227092
2 ^1B1u -197.7697451188
3 ^1B1u -197.2029949591
1 ^3B1u -197.8212775681
2 ^3B1u -197.8017969614
3 ^3B1u -197.2299380726
1 ^1B2g -197.8345583914
2 ^1B2g -197.6825407430
3 ^1B2g -197.0936719109
1 ^3B2g -197.8503166982
2 ^3B2g -197.6858945651
3 ^3B2g -197.1400620555
1 ^1B3g -197.8345583914
2 ^1B3g -197.6825407430
3 ^1B3g -197.0936719109
1 ^3B3g -197.8503166982
2 ^3B3g -197.6858945651
3 ^3B3g -197.1400620555
1 ^1Au -197.7925225441
2 ^1Au -197.7876789022
3 ^1Au -196.9764757383
1 ^3Au -197.8017976709
2 ^3Au -197.7862698029
3 ^3Au -197.0019472214
Total SCF energy: -197.6589729126
Total RSTAR energy: -198.2690158591
Total CC3 energy: -198.2815067298
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7084861 | 19.27889 | 155494.724 | 96.83 |
| ^1Ag | 2 | 0.7958727 | 21.65680 | 174673.873 | 95.82 |
| ^1Ag | 3 | 1.0044481 | 27.33242 | 220450.877 | 3.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6733920 | 18.32393 | 147792.452 | 99.06 |
| ^3Ag | 2 | 0.6939418 | 18.88312 | 152302.627 | 98.89 |
| ^3Ag | 3 | 1.0421460 | 28.35824 | 228724.614 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4408054 | 11.99493 | 96745.602 | 95.55 |
| ^1B3u | 2 | 0.9875166 | 26.87169 | 216734.851 | 0.92 |
| ^1B3u | 3 | 1.0175343 | 27.68852 | 223322.972 | 93.60 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4279933 | 11.64629 | 93933.680 | 98.59 |
| ^3B3u | 2 | 0.9703815 | 26.40542 | 212974.120 | 0.82 |
| ^3B3u | 3 | 0.9909111 | 26.96406 | 217479.847 | 95.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4408054 | 11.99493 | 96745.602 | 95.55 |
| ^1B2u | 2 | 0.9875166 | 26.87169 | 216734.851 | 0.92 |
| ^1B2u | 3 | 1.0175343 | 27.68852 | 223322.972 | 93.60 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4279933 | 11.64629 | 93933.680 | 98.59 |
| ^3B2u | 2 | 0.9703815 | 26.40542 | 212974.120 | 0.82 |
| ^3B2u | 3 | 0.9909111 | 26.96406 | 217479.847 | 95.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7082034 | 19.27120 | 155432.682 | 96.26 |
| ^1B1g | 2 | 0.7084856 | 19.27888 | 155494.624 | 95.90 |
| ^1B1g | 3 | 0.9701084 | 26.39799 | 212914.187 | 0.13 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6939462 | 18.88324 | 152303.591 | 98.89 |
| ^3B1g | 2 | 0.7081352 | 19.26934 | 155417.708 | 98.77 |
| ^3B1g | 3 | 0.9240474 | 25.14461 | 202804.958 | 0.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4778216 | 13.00219 | 104869.729 | 96.10 |
| ^1B1u | 2 | 0.5001197 | 13.60895 | 109763.586 | 95.77 |
| ^1B1u | 3 | 1.0447900 | 28.43018 | 229304.895 | 22.40 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4502775 | 12.25267 | 98824.481 | 98.89 |
| ^3B1u | 2 | 0.4691704 | 12.76678 | 102970.994 | 98.80 |
| ^3B1u | 3 | 1.0239958 | 27.86434 | 224741.097 | 40.56 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4350580 | 11.83853 | 95484.196 | 96.11 |
| ^1B2g | 2 | 0.5873414 | 15.98237 | 128906.528 | 95.69 |
| ^1B2g | 3 | 1.0332959 | 28.11741 | 226782.225 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4200715 | 11.43073 | 92195.036 | 98.82 |
| ^3B2g | 2 | 0.5846455 | 15.90901 | 128314.859 | 98.62 |
| ^3B2g | 3 | 1.0179463 | 27.69973 | 223413.384 | 0.52 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4350580 | 11.83853 | 95484.196 | 96.11 |
| ^1B3g | 2 | 0.5873414 | 15.98237 | 128906.528 | 95.69 |
| ^1B3g | 3 | 1.0332959 | 28.11741 | 226782.225 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4200715 | 11.43073 | 92195.036 | 98.82 |
| ^3B3g | 2 | 0.5846455 | 15.90901 | 128314.859 | 98.62 |
| ^3B3g | 3 | 1.0179463 | 27.69973 | 223413.384 | 0.52 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4778152 | 13.00201 | 104868.310 | 96.09 |
| ^1Au | 2 | 0.4828075 | 13.13786 | 105963.998 | 96.23 |
| ^1Au | 3 | 0.9693866 | 26.37835 | 212755.770 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4691741 | 12.76688 | 102971.816 | 98.80 |
| ^3Au | 2 | 0.4843438 | 13.17967 | 106301.177 | 98.72 |
| ^3Au | 3 | 0.9899436 | 26.93774 | 217267.512 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5730206289
2 ^1Ag -197.4856339957
3 ^1Ag -197.2770586177
1 ^3Ag -197.6081147634
2 ^3Ag -197.5875648966
3 ^3Ag -197.2393606996
1 ^1B3u -197.8407013311
2 ^1B3u -197.2939900806
3 ^1B3u -197.2639723905
1 ^3B3u -197.8535133904
2 ^3B3u -197.3111252284
3 ^3B3u -197.2905956251
1 ^1B2u -197.8407013311
2 ^1B2u -197.2939900806
3 ^1B2u -197.2639723905
1 ^3B2u -197.8535133904
2 ^3B2u -197.3111252284
3 ^3B2u -197.2905956251
1 ^1B1g -197.5733033128
2 ^1B1g -197.5730210851
3 ^1B1g -197.3113983048
1 ^3B1g -197.5875605021
2 ^3B1g -197.5733715430
3 ^3B1g -197.3574593399
1 ^1B1u -197.8036850825
2 ^1B1u -197.7813870269
3 ^1B1u -197.2367167431
1 ^3B1u -197.8312292572
2 ^3B1u -197.8123363561
3 ^3B1u -197.2575109358
1 ^1B2g -197.8464487168
2 ^1B2g -197.6941653662
3 ^1B2g -197.2482108758
1 ^3B2g -197.8614352311
2 ^3B2g -197.6968612079
3 ^3B2g -197.2635604428
1 ^1B3g -197.8464487168
2 ^1B3g -197.6941653662
3 ^1B3g -197.2482108758
1 ^3B3g -197.8614352311
2 ^3B3g -197.6968612079
3 ^3B3g -197.2635604428
1 ^1Au -197.8036915475
2 ^1Au -197.7986992245
3 ^1Au -197.3121201037
1 ^3Au -197.8123326080
2 ^3Au -197.7971629252
3 ^3Au -197.2915630980
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 237352.676 59468.728
Date and time (Linux) : Thu Jan 23 12:31:43 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 65 hours 55 minutes 56 seconds
Total wall time used in DALTON: 16 hours 31 minutes 10 seconds
Date and time (Linux) : Thu Jan 23 12:31:43 2020
Host name : nazare073.cluster
Reference in New Issue Copy Permalink