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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-34.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:17:46 2020
Host name : nazare049.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 30.750147 0.000000 1.000000 0.000000
IC 30.750147 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 16435.01 MHz ( 0.548213 cm-1)
@ Nuclear repulsion energy : 23.823529411765 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 1.82 seconds
Total CPU time used in HERMIT: 2.05 seconds
Total wall time used in HERMIT: 0.71 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
-26.383841 -1.653783 -0.795295
Huckel EHT eigenvalues for symmetry : 2
-0.764479
Huckel EHT eigenvalues for symmetry : 3
-0.764479
Huckel EHT eigenvalues for symmetry : 5
-26.382569 -1.520667 -0.634245
Huckel EHT eigenvalues for symmetry : 6
-0.695521
Huckel EHT eigenvalues for symmetry : 7
-0.695521
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.618396138 1.60D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002189
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.673009306 2.55D-01 -5.46D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002412
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.675764408 4.98D-02 -2.76D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002537
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.675990310 1.49D-02 -2.26D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002343
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.676003580 2.74D-03 -1.33D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002403
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.676003968 8.07D-04 -3.88D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002373
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.676003998 1.08D-04 -3.03D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002381
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.676003998 1.04D-05 -5.51D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002381
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.676003998 1.23D-06 -1.20D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002381
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -198.676003998 2.99D-07 6.54D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -198.676003998410 2.99D-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 -26.45001172 -1.65533358 -0.63258560 0.44765728 0.68174279
1.51031837 1.53859453 1.99246393 2.13753871 4.16586025
4.36337517 5.06036491 5.17982139 5.20184567 5.77924962
10.97041077 11.82155889 11.84544104 11.91693383 14.20132286
14.87971401 14.91787027 15.05573776
2 B3u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211
4.48431963 5.13052214 5.19604788 11.81273519 11.87877730
14.30172387 14.80706930 14.96392479 15.14845526 31.16221998
33.83084768
3 B2u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211
4.48431963 5.13052214 5.19604788 11.81273519 11.87877730
14.30172387 14.80706930 14.96392479 15.14845526 31.16221998
33.83084768
4 B1g 1.51031837 4.36337517 5.20184567 11.84544104 11.91693383
14.87971401 15.05573776 31.21459965
5 B1u -26.44989478 -1.56536100 -0.10629216 0.51308029 0.85754111
1.63914575 2.01393541 2.27596526 2.88241118 4.56887842
4.93330696 5.10016589 5.29516874 5.49872080 6.73543950
11.31037008 11.86174444 11.91700734 12.03658395 14.32994048
14.89252619 14.90252025
6 B2g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674
4.74538630 5.21676149 5.66467525 11.88050226 11.89622655
14.30530260 14.88054197 15.15884043 15.46478520 31.46146720
34.01895719
7 B3g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674
4.74538630 5.21676149 5.66467525 11.88050226 11.89622655
14.30530260 14.88054197 15.15884043 15.46478520 31.46146720
34.01895719
8 Au 1.63914575 4.56887842 5.29516874 11.86174444 11.91700734
14.90252025 15.17235409 31.31077086
E(LUMO) : -0.10629216 au (symmetry 5)
- E(HOMO) : -0.63258560 au (symmetry 1)
------------------------------------------
gap : 0.52629345 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.836 0.418
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.676003998410
@ Nuclear repulsion: 23.823529411765
@ Electronic energy: -222.499533410174
@ Final gradient norm: 0.000000298832
Date and time (Linux) : Wed Jan 22 20:17:48 2020
Host name : nazare049.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0045 0.0009 0.0877 -0.0208 -0.0000 0.0611
2 F :s 0.0038 0.6767 0.0925 0.0481 -0.0208 -0.0000 0.4706
3 F :s -0.0001 0.0067 0.0011 -0.8664 0.2087 -0.0000 -0.5213
4 F :s -0.0013 -0.0021 0.0062 0.0510 -0.0343 0.0000 0.5839
5 F :s -0.0017 -0.0139 0.0232 3.1394 -0.4654 0.0000 0.7753
6 F :pz -0.0029 -0.0267 0.6221 -0.0422 -0.3091 0.0000 -0.3389
7 F :pz 0.0015 0.0035 -0.0128 0.1036 0.6020 -0.0000 -0.0956
8 F :pz 0.0018 -0.0126 0.0358 -0.4687 -2.8861 0.0000 0.3597
9 F :pz 0.0007 0.0030 0.0263 0.2874 1.2576 -0.0000 0.1801
10 F :dxx -0.0006 0.0017 0.0006 -0.0320 0.0069 -0.0033 -0.0157
11 F :dyy -0.0006 0.0017 0.0006 -0.0320 0.0069 0.0033 -0.0157
12 F :dzz -0.0001 0.0009 -0.0007 -0.0325 0.0099 0.0000 -0.0245
13 F :dxx 0.0014 -0.0018 0.0005 -0.0593 0.0130 -0.0294 -0.0236
14 F :dyy 0.0014 -0.0018 0.0005 -0.0593 0.0130 0.0294 -0.0236
15 F :dzz -0.0008 0.0014 -0.0021 -0.0597 0.0155 0.0000 -0.0618
16 F :dxx 0.0001 0.0021 0.0023 -0.5676 0.1149 -0.3671 -0.1453
17 F :dyy 0.0001 0.0021 0.0023 -0.5676 0.1149 0.3671 -0.1453
18 F :dzz 0.0001 0.0051 -0.0148 -0.5810 0.1830 -0.0000 -0.6144
19 F :fxxz -0.0001 -0.0001 0.0002 0.0020 0.0159 -0.0009 -0.0032
20 F :fyyz -0.0001 -0.0001 0.0002 0.0020 0.0159 0.0009 -0.0032
21 F :fzzz -0.0001 -0.0001 0.0008 0.0027 0.0126 0.0000 0.0002
22 F :fxxz -0.0001 0.0016 -0.0039 0.0521 0.2875 0.0065 -0.0276
23 F :fyyz -0.0001 0.0016 -0.0039 0.0521 0.2875 -0.0065 -0.0276
24 F :fzzz -0.0001 0.0003 -0.0002 0.0492 0.2979 -0.0000 -0.0417
25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 0.0080 -0.0084
26 F :g500 -0.0003 0.0007 0.0001 -0.0211 0.0053 -0.0000 -0.0168
27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0112
28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 -0.0080 -0.0084
29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0112
30 F :g500 0.0000 0.0002 -0.0001 -0.0105 0.0023 0.0000 -0.0024
Orbital 8 9 10 11 12 13
1 F :s -0.2287 -0.0024 -0.1227 0.0000 0.3936 -0.0899
2 F :s -1.3181 -0.0230 -0.3988 0.0000 0.8534 -0.2383
3 F :s 2.2299 0.0394 1.1971 0.0000 -5.3276 1.1962
4 F :s -2.3582 0.0425 -1.7274 -0.0000 8.5974 -1.8764
5 F :s -3.5087 -0.0356 -0.8472 -0.0000 2.7923 -0.6274
6 F :pz -0.0855 0.7187 0.0627 -0.0000 -0.2148 -0.4031
7 F :pz -0.0927 1.6528 0.4132 0.0000 0.3968 1.1557
8 F :pz 0.2958 -7.2174 -2.8424 -0.0000 -2.0342 -6.3670
9 F :pz 0.0650 0.8854 0.3425 0.0000 0.2192 0.7051
10 F :dxx 0.0753 0.0009 0.0456 -0.0037 -0.1613 0.0109
11 F :dyy 0.0753 0.0009 0.0456 0.0037 -0.1613 0.0109
12 F :dzz 0.0749 0.0029 0.0493 -0.0000 -0.1762 0.0928
13 F :dxx 0.1698 0.0119 0.0923 -0.0049 -0.3937 0.0862
14 F :dyy 0.1698 0.0119 0.0923 0.0049 -0.3937 0.0862
15 F :dzz 0.1367 -0.0196 0.0528 -0.0000 -0.4013 0.0885
16 F :dxx 1.3250 0.1298 0.3711 0.0004 -1.4169 0.4361
17 F :dyy 1.3250 0.1298 0.3711 -0.0004 -1.4169 0.4361
18 F :dzz 1.0606 -0.1571 0.4009 0.0000 -1.3455 0.1187
19 F :fxxz -0.0001 0.0340 0.0584 0.0346 0.0212 0.0636
20 F :fyyz -0.0001 0.0340 0.0584 -0.0346 0.0212 0.0636
21 F :fzzz -0.0014 0.0314 0.0129 -0.0000 0.0201 0.0636
22 F :fxxz -0.0395 0.7645 0.0953 -0.3657 0.2897 0.9562
23 F :fyyz -0.0395 0.7645 0.0953 0.3657 0.2897 0.9562
24 F :fzzz -0.0350 0.7782 0.5523 0.0000 0.3164 0.9024
25 F :g500 0.0243 -0.0018 0.0171 -0.0028 -0.0566 -0.0031
26 F :g500 0.0486 -0.0037 0.0342 0.0000 -0.1131 -0.0062
27 F :g500 0.0557 0.0064 0.0366 -0.0014 -0.1238 0.0493
28 F :g500 0.0243 -0.0018 0.0171 0.0028 -0.0566 -0.0031
29 F :g500 0.0557 0.0064 0.0366 0.0014 -0.1238 0.0493
30 F :g500 0.0296 0.0049 0.0122 -0.0000 -0.0647 0.0468
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706
2 F :px -0.0043 0.4872 0.1878 -1.6305 0.1010 0.0000 -1.2430
3 F :px -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316
4 F :px -0.0104 1.1160 0.1733 -0.7012 0.0376 0.0000 -0.6668
5 F :dxz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488
6 F :dxz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050
7 F :dxz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588
8 F :fxxx 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711
9 F :fxyy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711
10 F :fxzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672
11 F :fxxx -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989
12 F :fxyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989
13 F :fxzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263
14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314
15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314
16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320
Orbital 8 9 10 11
1 F :px -0.2102 -0.0600 0.0000 5.3370
2 F :px 0.3968 0.0866 -0.0000 -2.5347
3 F :px -2.0879 -0.1801 -0.0000 -5.8824
4 F :px 0.2434 0.0424 -0.0000 -1.0790
5 F :dxz -0.1404 0.0062 0.0000 0.0019
6 F :dxz -0.0392 -0.0766 -0.0000 -0.1263
7 F :dxz 0.4231 0.0174 -0.0000 -0.0093
8 F :fxxx 0.0229 0.0024 0.0003 0.0465
9 F :fxyy 0.0229 0.0024 -0.0010 0.0465
10 F :fxzz 0.0165 -0.0091 0.0000 0.0416
11 F :fxxx 0.2982 0.0260 -0.0004 0.5709
12 F :fxyy 0.2982 0.0260 0.0013 0.5709
13 F :fxzz 0.3847 0.0184 0.0000 0.5806
14 F :g500 -0.0899 0.1717 -0.1443 0.0184
15 F :g500 -0.0899 0.1717 0.4330 0.0184
16 F :g500 -0.0908 -0.2099 0.0000 0.0132
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706
2 F :py -0.0043 0.4872 0.1878 -1.6305 0.1010 -0.0000 -1.2430
3 F :py -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316
4 F :py -0.0104 1.1160 0.1733 -0.7012 0.0376 -0.0000 -0.6668
5 F :dyz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488
6 F :dyz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050
7 F :dyz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588
8 F :fxxy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711
9 F :fyyy 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711
10 F :fyzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672
11 F :fxxy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989
12 F :fyyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989
13 F :fyzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263
14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314
15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314
16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320
Orbital 8 9 10 11
1 F :py -0.2102 -0.0600 0.0000 5.3370
2 F :py 0.3968 0.0866 -0.0000 -2.5347
3 F :py -2.0879 -0.1801 -0.0000 -5.8824
4 F :py 0.2434 0.0424 -0.0000 -1.0790
5 F :dyz -0.1404 0.0062 0.0000 0.0019
6 F :dyz -0.0392 -0.0766 -0.0000 -0.1263
7 F :dyz 0.4231 0.0174 -0.0000 -0.0093
8 F :fxxy 0.0229 0.0024 -0.0010 0.0465
9 F :fyyy 0.0229 0.0024 0.0003 0.0465
10 F :fyzz 0.0165 -0.0091 0.0000 0.0416
11 F :fxxy 0.2982 0.0260 0.0013 0.5709
12 F :fyyy 0.2982 0.0260 -0.0004 0.5709
13 F :fyzz 0.3847 0.0184 0.0000 0.5806
14 F :g500 -0.0899 0.1717 0.4330 0.0184
15 F :g500 -0.0899 0.1717 -0.1443 0.0184
16 F :g500 -0.0908 -0.2099 0.0000 0.0132
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0067 -0.0074 -0.1489 0.0026 -0.0000 -0.1812 0.0238
2 F :dxy 0.0588 -0.0098 -0.0398 0.0020 0.0000 4.0038 -0.3554
3 F :dxy 0.7343 0.0007 0.4861 -0.0064 0.0000 0.1109 -0.0203
4 F :fxyz 0.0019 0.0693 -0.0024 0.0030 -0.0000 0.0636 0.8112
5 F :fxyz -0.0131 -0.7313 0.0563 0.0049 0.0000 -0.0227 -0.3438
6 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 -0.2041 -0.5066 0.0459
7 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 0.2041 -0.5066 0.0459
8 F :g500 -0.0145 -0.0028 -0.0977 0.4626 0.0000 -0.5094 0.0428
Orbital 8
1 F :dxy -3.7868
2 F :dxy 15.3355
3 F :dxy -0.4390
6 F :g500 -1.6361
7 F :g500 -1.6361
8 F :g500 -1.6345
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0044 0.0018 0.0553 0.0748 0.0000 -0.1523
2 F :s 0.0037 0.7038 -0.1103 0.0279 0.1056 -0.0000 -0.9104
3 F :s -0.0001 0.0106 -0.0187 -0.5427 -0.8999 -0.0000 1.4702
4 F :s -0.0014 -0.0039 0.0122 0.1002 -0.6450 0.0000 -1.8155
5 F :s -0.0016 -0.0079 -0.0419 1.6900 5.5538 0.0000 -1.7108
6 F :pz -0.0028 0.0456 0.6978 -0.3046 0.1726 0.0000 -0.4570
7 F :pz 0.0015 -0.0008 0.0250 0.3998 -0.4856 0.0000 -1.0748
8 F :pz 0.0016 -0.0038 -0.1200 -1.8532 2.0715 -0.0000 4.6042
9 F :pz 0.0006 -0.0043 0.1899 1.1250 -2.1346 -0.0000 -0.7889
10 F :dxx -0.0006 0.0021 -0.0012 -0.0205 -0.0272 -0.0033 0.0491
11 F :dyy -0.0006 0.0021 -0.0012 -0.0205 -0.0272 0.0033 0.0491
12 F :dzz -0.0001 0.0007 -0.0004 -0.0202 -0.0299 -0.0000 0.0502
13 F :dxx 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 -0.0336 0.0947
14 F :dyy 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 0.0336 0.0947
15 F :dzz -0.0008 0.0009 -0.0015 -0.0383 -0.0706 -0.0000 0.1261
16 F :dxx 0.0001 0.0042 -0.0093 -0.3327 -0.7464 -0.3773 0.6762
17 F :dyy 0.0001 0.0042 -0.0093 -0.3327 -0.7464 0.3773 0.6762
18 F :dzz 0.0002 0.0009 -0.0024 -0.3659 -0.7227 -0.0000 0.9825
19 F :fxxz -0.0001 -0.0000 0.0008 0.0088 -0.0066 0.0010 -0.0193
20 F :fyyz -0.0001 -0.0000 0.0008 0.0088 -0.0066 -0.0010 -0.0193
21 F :fzzz -0.0000 0.0001 0.0015 0.0087 -0.0070 0.0000 -0.0214
22 F :fxxz -0.0001 0.0002 0.0141 0.1921 -0.2102 -0.0056 -0.5032
23 F :fyyz -0.0001 0.0002 0.0141 0.1921 -0.2102 0.0056 -0.5032
24 F :fzzz -0.0001 0.0005 0.0145 0.1908 -0.2084 0.0000 -0.4919
25 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 0.0078 0.0195
26 F :g500 -0.0003 0.0009 -0.0007 -0.0140 -0.0188 0.0000 0.0389
27 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 0.0077 0.0328
28 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 -0.0078 0.0195
29 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 -0.0077 0.0328
30 F :g500 0.0000 0.0001 0.0000 -0.0060 -0.0106 -0.0000 0.0129
Orbital 8 9 10 11 12
1 F :s 0.1698 -0.0617 -0.0000 0.1002 0.2914
2 F :s 0.9655 -0.4156 -0.0000 0.0793 0.6339
3 F :s -1.9298 0.8385 -0.0000 -1.8298 -3.9864
4 F :s 0.8671 -1.2900 0.0000 3.1598 6.3296
5 F :s 6.3967 -0.6788 0.0000 0.6790 2.3678
6 F :pz -0.1415 0.3932 0.0000 0.4538 -0.4576
7 F :pz -0.7346 1.7670 0.0000 -0.6332 0.9600
8 F :pz 2.9209 -6.8720 -0.0000 2.7336 -5.0369
9 F :pz -1.7273 0.2822 -0.0000 -0.1835 0.4511
10 F :dxx -0.0580 0.0222 -0.0065 -0.0762 -0.1276
11 F :dyy -0.0580 0.0222 0.0065 -0.0762 -0.1276
12 F :dzz -0.0539 0.0150 -0.0000 0.0099 -0.1147
13 F :dxx -0.1663 0.0336 -0.0051 -0.1237 -0.2991
14 F :dyy -0.1663 0.0336 0.0051 -0.1237 -0.2991
15 F :dzz -0.0966 0.1304 -0.0000 -0.1832 -0.2933
16 F :dxx -1.5288 0.2143 0.0125 -0.3387 -1.0704
17 F :dyy -1.5288 0.2143 -0.0125 -0.3387 -1.0704
18 F :dzz -0.9132 0.9763 -0.0000 -0.6420 -1.0790
19 F :fxxz -0.0063 0.0230 -0.0318 -0.0308 0.0501
20 F :fyyz -0.0063 0.0230 0.0318 -0.0308 0.0501
21 F :fzzz -0.0101 0.0207 0.0000 -0.0158 0.0510
22 F :fxxz -0.3149 0.7104 0.3692 -0.2691 0.7540
23 F :fyyz -0.3149 0.7104 -0.3692 -0.2691 0.7540
24 F :fzzz -0.2954 0.7709 0.0000 -0.5266 0.7485
25 F :g500 -0.0172 0.0141 -0.0047 -0.0365 -0.0471
26 F :g500 -0.0344 0.0282 -0.0000 -0.0729 -0.0942
27 F :g500 -0.0429 0.0065 -0.0041 -0.0122 -0.0867
28 F :g500 -0.0172 0.0141 0.0047 -0.0365 -0.0471
29 F :g500 -0.0429 0.0065 0.0041 -0.0122 -0.0867
30 F :g500 -0.0273 -0.0040 -0.0000 0.0180 -0.0381
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905
2 F :px -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514
3 F :px -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158
4 F :px -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781
5 F :dxz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395
6 F :dxz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105
7 F :dxz 0.0019 0.0111 0.8366 -0.0637 0.0000 -0.1172 0.1119
8 F :fxxx 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685
9 F :fxyy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685
10 F :fxzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773
11 F :fxxx 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074
12 F :fxyy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074
13 F :fxzz 0.0012 0.2737 -0.0943 -0.8167 0.0000 -0.6698 -0.9754
14 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246
15 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246
16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233
Orbital 8 9 10 11
1 F :px 0.0711 0.0000 -0.1110 5.3001
2 F :px -0.2455 -0.0000 0.1352 -2.4548
3 F :px 1.2073 -0.0000 -0.1979 -6.0378
4 F :px 0.0338 -0.0000 0.0487 -1.0146
5 F :dxz 0.1509 0.0000 -0.0049 -0.0060
6 F :dxz 0.0076 -0.0000 -0.1037 0.1126
7 F :dxz -0.6861 -0.0000 0.0458 0.0085
8 F :fxxx -0.0083 0.0006 0.0042 0.0526
9 F :fxyy -0.0083 -0.0018 0.0042 0.0526
10 F :fxzz -0.0237 0.0000 -0.0236 0.0072
11 F :fxxx -0.2394 -0.0003 0.0316 0.5891
12 F :fxyy -0.2394 0.0009 0.0316 0.5891
13 F :fxzz 0.0692 0.0000 0.0202 0.5988
14 F :g500 0.0908 -0.1443 -0.1544 -0.0173
15 F :g500 0.0908 0.4330 -0.1544 -0.0173
16 F :g500 0.1016 0.0000 0.2271 -0.0100
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905
2 F :py -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514
3 F :py -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158
4 F :py -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781
5 F :dyz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395
6 F :dyz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105
7 F :dyz 0.0019 0.0111 0.8366 -0.0637 -0.0000 -0.1172 0.1119
8 F :fxxy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685
9 F :fyyy 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685
10 F :fyzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773
11 F :fxxy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074
12 F :fyyy 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074
13 F :fyzz 0.0012 0.2737 -0.0943 -0.8167 -0.0000 -0.6698 -0.9754
14 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246
15 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246
16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233
Orbital 8 9 10 11
1 F :py 0.0711 0.0000 -0.1110 5.3001
2 F :py -0.2455 -0.0000 0.1352 -2.4548
3 F :py 1.2073 -0.0000 -0.1979 -6.0378
4 F :py 0.0338 -0.0000 0.0487 -1.0146
5 F :dyz 0.1509 0.0000 -0.0049 -0.0060
6 F :dyz 0.0076 -0.0000 -0.1037 0.1126
7 F :dyz -0.6861 0.0000 0.0458 0.0085
8 F :fxxy -0.0083 -0.0018 0.0042 0.0526
9 F :fyyy -0.0083 0.0006 0.0042 0.0526
10 F :fyzz -0.0237 -0.0000 -0.0236 0.0072
11 F :fxxy -0.2394 0.0009 0.0316 0.5891
12 F :fyyy -0.2394 -0.0003 0.0316 0.5891
13 F :fyzz 0.0692 0.0000 0.0202 0.5988
14 F :g500 0.0908 0.4330 -0.1544 -0.0173
15 F :g500 0.0908 -0.1443 -0.1544 -0.0173
16 F :g500 0.1016 0.0000 0.2271 -0.0100
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0131 -0.1542 -0.0056 -0.0000 -0.1876 0.0401
2 F :dxy 0.0673 -0.0102 -0.0281 -0.0058 0.0000 3.9964 -0.6850
3 F :dxy 0.7546 0.0251 0.5306 0.0090 0.0000 0.1224 -0.0327
4 F :fxyz -0.0020 -0.0635 0.0062 -0.0095 -0.0000 -0.1294 -0.8079
5 F :fxyz 0.0112 0.7384 -0.0875 -0.0008 0.0000 0.0522 0.3597
6 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 -0.2041 -0.5069 0.0883
7 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 0.2041 -0.5069 0.0883
8 F :g500 -0.0153 -0.0082 -0.1028 0.4628 0.0000 -0.5040 0.0802
Orbital 8
1 F :dxy -3.7902
2 F :dxy 15.3397
3 F :dxy -0.4608
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6366
Total CPU time used in SIRIUS : 0.87 seconds
Total wall time used in SIRIUS : 0.43 seconds
Date and time (Linux) : Wed Jan 22 20:17:48 2020
Host name : nazare049.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4500
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4499
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.2969236940327846
Iter. 1: Coupled cluster CC2 energy : -199.2968961267938823
Iter. 2: Coupled cluster CC2 energy : -199.3106080640704363
Iter. 3: Coupled cluster CC2 energy : -199.3153127824064939
Iter. 4: Coupled cluster CC2 energy : -199.3152706453877556
Iter. 5: Coupled cluster CC2 energy : -199.3152519390741020
Iter. 6: Coupled cluster CC2 energy : -199.3152685038296283
Iter. 7: Coupled cluster CC2 energy : -199.3152698042661655
Iter. 8: Coupled cluster CC2 energy : -199.3152694025049811
Iter. 9: Coupled cluster CC2 energy : -199.3152693790738397
Iter. 10: Coupled cluster CC2 energy : -199.3152693914806548
Iter. 11: Coupled cluster CC2 energy : -199.3152693928005590
CC2 energy converged to within 0.10D-07 is -199.315269392801
Final 2-norm of the CC vector function: 2.87181784D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6760039984
Total MP2 energy: -199.2969236940
Total CC2 energy: -199.3152693928
+--------------------------------------------+
! 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: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8003150849 21.7776812645
2 0.8109613558 22.0673810313
3 0.8413332279 22.8938417117
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.514954307890093
@@ 1 2 -198.504308037028551
@@ 1 3 -198.473936164949635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2683 %
Double Excitation Contribution : 10.7317 %
||T1||/||T2|| : 2.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.659675 |
| 3 3 | 1 1 | 70 | | -0.659701 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.073069 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.073079 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.184946 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.184949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.188964
Printed all double excitations greater than 0.065518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1246 %
Double Excitation Contribution : 14.8754 %
||T1||/||T2|| : 2.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.574940 |
| 3 3 | 1 1 | 70 | | -0.574941 |
| 6 6 | 1 1 | 113 | | 0.243723 |
| 7 7 | 1 1 | 128 | | 0.243726 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.146153 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.092737 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.092738 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.191631 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.191633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.184526
Printed all double excitations greater than 0.077137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3629 %
Double Excitation Contribution : 14.6371 %
||T1||/||T2|| : 2.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.794954 |
| 1 1 | 2 2 | 29 | | -0.258361 |
| 5 5 | 1 1 | 85 | | -0.299098 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.324838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.184784
Printed all double excitations greater than 0.076517
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7693662066 20.9355194458
2 0.7898843226 21.4938457839
3 0.8137457018 22.1431469413
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.545903186204498
@@ 1 2 -198.525385070192925
@@ 1 3 -198.501523690983987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5595 %
Double Excitation Contribution (+/-): 1.4734 % / 1.9670 %
||T1||/||T2|| : 5.2977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.671160 |
| 3 3 | 1 1 | 70 | | 0.671160 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.072176 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.072176 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.084479 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.084479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5772 %
Double Excitation Contribution (+/-): 1.8406 % / 2.5822 %
||T1||/||T2|| : 4.6486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.689490 |
| 3 3 | 1 1 | 70 | | 0.689490 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.083338 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.083338 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.091125 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.091125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2412 %
Double Excitation Contribution (+/-): 0.3748 % / 1.3841 %
||T1||/||T2|| : 7.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.604270 |
| 5 5 | 1 1 | 85 | | -0.753835 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.063894 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.038248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.026524
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0700826610 1.9070462158
2 0.6998655756 19.0443110725
3 0.7437907958 20.2395771173
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.245186731767575
@@ 2 2 -198.615403817218663
@@ 2 3 -198.571478596963829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5778 %
Double Excitation Contribution : 8.4222 %
||T1||/||T2|| : 3.2975
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 | 81 | | 0.951830 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.237723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191393
Printed all double excitations greater than 0.058042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7064 %
Double Excitation Contribution : 13.2936 %
||T1||/||T2|| : 2.5539
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 | 31 | | -0.837564 |
| 5 6 | 2 1 | 82 | | 0.395079 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.158975 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.261113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.186233
Printed all double excitations greater than 0.072921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8716 %
Double Excitation Contribution : 7.1284 %
||T1||/||T2|| : 3.6095
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 | 31 | | 0.441083 |
| 5 6 | 2 1 | 82 | | 0.851349 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.171911 |
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.067110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.192740
Printed all double excitations greater than 0.053398
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
2 8.36112400D-01 1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 8.36112400D-01-1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.03843646
2 0.83611240
3 0.83611240
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01021102
3 -0.01021102
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0382811275 1.0416824680
2 0.6891183244 18.7518634921
3 0.7248752279 19.7248583293
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.276988265315396
@@ 2 2 -198.626151068373503
@@ 2 3 -198.590394164950084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9217 %
Double Excitation Contribution (+/-): 0.3599 % / 1.7184 %
||T1||/||T2|| : 6.8641
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 | 81 | | 0.982352 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.100406 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0650 %
Double Excitation Contribution (+/-): 2.0473 % / 2.8878 %
||T1||/||T2|| : 4.3890
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 | 31 | | -0.957291 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.118649 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.048093 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.049512 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.130193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2929 %
Double Excitation Contribution (+/-): 1.4709 % / 2.2363 %
||T1||/||T2|| : 5.0966
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 | 82 | | 0.958616 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.101320 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.107927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038508
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0700826610 1.9070462158
2 0.6998655756 19.0443110725
3 0.7437907958 20.2395771173
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.245186731767575
@@ 3 2 -198.615403817218663
@@ 3 3 -198.571478596963857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5778 %
Double Excitation Contribution : 8.4222 %
||T1||/||T2|| : 3.2975
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 | 89 | | 0.951830 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.237723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191393
Printed all double excitations greater than 0.058042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7064 %
Double Excitation Contribution : 13.2936 %
||T1||/||T2|| : 2.5539
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 | 39 | | -0.837564 |
| 5 7 | 2 1 | 90 | | 0.395079 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.158975 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.261113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.186233
Printed all double excitations greater than 0.072921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8716 %
Double Excitation Contribution : 7.1284 %
||T1||/||T2|| : 3.6095
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 | 39 | | 0.441083 |
| 5 7 | 2 1 | 90 | | 0.851349 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.171911 |
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.067110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.192740
Printed all double excitations greater than 0.053398
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
2 8.36112400D-01 1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 8.36112400D-01-1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.03843646
2 0.83611240
3 0.83611240
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01021102
3 -0.01021102
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0382811275 1.0416824680
2 0.6891183244 18.7518634921
3 0.7248752279 19.7248583293
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.276988265315396
@@ 3 2 -198.626151068373503
@@ 3 3 -198.590394164950084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9217 %
Double Excitation Contribution (+/-): 0.3599 % / 1.7184 %
||T1||/||T2|| : 6.8641
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 | 89 | | 0.982352 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.100406 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0650 %
Double Excitation Contribution (+/-): 2.0473 % / 2.8878 %
||T1||/||T2|| : 4.3890
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 | 39 | | -0.957291 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.118649 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.048093 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.049512 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.130193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2929 %
Double Excitation Contribution (+/-): 1.4709 % / 2.2363 %
||T1||/||T2|| : 5.0966
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 | 90 | | 0.958616 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.101320 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.107927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038508
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8003161030 21.7777089694
2 0.8011454586 21.8002768818
3 0.8890339613 24.1918446968
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.514953289754857
@@ 4 2 -198.514123934208925
@@ 4 3 -198.426235431494263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7243 %
Double Excitation Contribution : 11.2757 %
||T1||/||T2|| : 2.8051
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 | 32 | | 0.657674 |
| 3 2 | 1 1 | 17 | | 0.657674 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.072851 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.072851 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.184380 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.184380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.188387
Printed all double excitations greater than 0.067159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9720 %
Double Excitation Contribution : 11.0280 %
||T1||/||T2|| : 2.8404
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 | 32 | | -0.659617 |
| 3 2 | 1 1 | 17 | | 0.659617 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.071360 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.071360 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.184146 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.184146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.188650
Printed all double excitations greater than 0.066417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0172 %
Double Excitation Contribution : 7.9828 %
||T1||/||T2|| : 3.3951
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 | 70 | | -0.661000 |
| 7 6 | 1 1 | 55 | | -0.661000 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.150229 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.150229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191851
Printed all double excitations greater than 0.056508
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7898846162 21.4938537723
2 0.8010078550 21.7965324986
3 0.8758763862 23.8338088654
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.525384776625003
@@ 4 2 -198.514261537765634
@@ 4 3 -198.439393006597868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5771 %
Double Excitation Contribution (+/-): 1.8407 % / 2.5822 %
||T1||/||T2|| : 4.6486
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 | 32 | | 0.689490 |
| 3 2 | 1 1 | 17 | | 0.689490 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.083339 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.083339 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.091125 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.091125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9339 %
Double Excitation Contribution (+/-): 2.1125 % / 2.9536 %
||T1||/||T2|| : 4.3289
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 | 32 | | -0.681513 |
| 3 2 | 1 1 | 17 | | 0.681513 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.087165 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.087165 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.095068 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.095068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194868
Printed all double excitations greater than 0.045016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1827 %
Double Excitation Contribution (+/-): 1.5781 % / 2.2393 %
||T1||/||T2|| : 5.0196
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 | 70 | | 0.688909 |
| 7 6 | 1 1 | 55 | | 0.688909 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.074336 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.080828 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.074336 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.080828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039076
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.114
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4424963232 12.0409374615
2 0.7633289999 20.7712386942
3 0.8035208791 21.8649153627
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.872773069622184
@@ 5 2 -198.551940392926326
@@ 5 3 -198.511748513673240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2640 %
Double Excitation Contribution : 3.7360 %
||T1||/||T2|| : 5.0761
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 | 114 | | 0.223372 |
| 3 7 | 1 1 | 129 | | 0.223372 |
| 5 1 | 1 2 | 29 | | 0.910412 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.045095 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.046431 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.054046 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.058220 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.047727 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.047728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4211 %
Double Excitation Contribution : 9.5789 %
||T1||/||T2|| : 3.0724
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 | 114 | | 0.670169 |
| 3 7 | 1 1 | 129 | | -0.670171 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.165802 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.165804 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.074039 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.074039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.190180
Printed all double excitations greater than 0.061900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2823 %
Double Excitation Contribution : 11.7177 %
||T1||/||T2|| : 2.7448
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 | 114 | | 0.580085 |
| 3 7 | 1 1 | 129 | | 0.580089 |
| 5 1 | 1 2 | 29 | | -0.191053 |
| 5 1 | 2 2 | 30 | | -0.266211 |
| 6 2 | 1 1 | 57 | | -0.213030 |
| 7 3 | 1 1 | 72 | | -0.213032 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.174168 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.174168 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.090488 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.090489 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068720 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.187917
Printed all double excitations greater than 0.068462
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.114
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0678520979 1.8463495066
2 0.7352313598 20.0066630147
3 0.7530341201 20.4911007639
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.247417294855268
@@ 5 2 -198.580038033003234
@@ 5 3 -198.562235272748524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5141 %
Double Excitation Contribution (+/-): 0.1156 % / 0.3703 %
||T1||/||T2|| : 14.3107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.987736 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.019098 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.017435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6833 %
Double Excitation Contribution (+/-): 1.4641 % / 1.8527 %
||T1||/||T2|| : 5.3991
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 | 114 | | 0.684688 |
| 3 7 | 1 1 | 129 | | 0.684603 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.078805 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.078794 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.070762 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.070751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1370 %
Double Excitation Contribution (+/-): 1.5947 % / 2.2682 %
||T1||/||T2|| : 4.9887
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 | 114 | | 0.691385 |
| 3 7 | 1 1 | 129 | | -0.691472 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.082596 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.082604 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.076049 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.076056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039309
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139194501 3.0999059258
2 0.6636260162 18.0581824980
3 0.7746723342 21.0799065218
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.201349942696652
@@ 6 2 -198.651643376620399
@@ 6 3 -198.540597058633921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1507 %
Double Excitation Contribution : 9.8493 %
||T1||/||T2|| : 3.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.944681 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.262519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.189895
Printed all double excitations greater than 0.062767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7922 %
Double Excitation Contribution : 10.2078 %
||T1||/||T2|| : 2.9659
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 | 82 | | 0.935288 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.096872 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.233922 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.064148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.189518
Printed all double excitations greater than 0.063899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6232 %
Double Excitation Contribution : 10.3768 %
||T1||/||T2|| : 2.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.926286 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.239084 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.077089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189339
Printed all double excitations greater than 0.064426
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 82
3 8.66223500D-01 3.76825899D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.09061144
2 0.65437807
3 0.86622350
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00376826
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0905345230 2.4635696887
2 0.6529110141 17.7666124595
3 0.7642979530 20.7976052498
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.224734869835260
@@ 6 2 -198.662358378705022
@@ 6 3 -198.550971439807199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7069 %
Double Excitation Contribution (+/-): 0.3393 % / 1.9538 %
||T1||/||T2|| : 6.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.981721 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.110227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9158 %
Double Excitation Contribution (+/-): 1.6745 % / 2.4098 %
||T1||/||T2|| : 4.8461
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 | 82 | | 0.969754 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.115732 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.106487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4041 %
Double Excitation Contribution (+/-): 1.8558 % / 2.7402 %
||T1||/||T2|| : 4.5561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.967104 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.115670 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.124442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042876
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139194501 3.0999059258
2 0.6636260162 18.0581824980
3 0.7746723342 21.0799065218
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.201349942696623
@@ 7 2 -198.651643376620427
@@ 7 3 -198.540597058633892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1507 %
Double Excitation Contribution : 9.8493 %
||T1||/||T2|| : 3.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.944681 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.262519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.189895
Printed all double excitations greater than 0.062767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7922 %
Double Excitation Contribution : 10.2078 %
||T1||/||T2|| : 2.9659
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 | 90 | | 0.935288 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.096872 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.233922 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.064148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.189518
Printed all double excitations greater than 0.063899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6232 %
Double Excitation Contribution : 10.3768 %
||T1||/||T2|| : 2.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.926286 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.239084 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.077089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189339
Printed all double excitations greater than 0.064426
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 90
3 8.66223500D-01 3.76825899D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.09061144
2 0.65437807
3 0.86622350
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00376826
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0905345229 2.4635696881
2 0.6529110141 17.7666124593
3 0.7642979530 20.7976052492
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.224734869856348
@@ 7 2 -198.662358378709683
@@ 7 3 -198.550971439829368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7069 %
Double Excitation Contribution (+/-): 0.3393 % / 1.9538 %
||T1||/||T2|| : 6.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.981721 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.110227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9158 %
Double Excitation Contribution (+/-): 1.6745 % / 2.4098 %
||T1||/||T2|| : 4.8461
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 | 90 | | 0.969754 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.115732 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.106487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4041 %
Double Excitation Contribution (+/-): 1.8558 % / 2.7402 %
||T1||/||T2|| : 4.5561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.967104 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.115670 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.124442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042876
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
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 0.7633285744 20.7712271173
2 0.7645175041 20.8035795387
3 0.9247172363 25.1628360032
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.551940818370468
@@ 8 2 -198.550751888721607
@@ 8 3 -198.390552156475280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4209 %
Double Excitation Contribution : 9.5791 %
||T1||/||T2|| : 3.0724
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 | 70 | | 0.670486 |
| 3 6 | 1 1 | 55 | | 0.669853 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.165724 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.165883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190180
Printed all double excitations greater than 0.061900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5631 %
Double Excitation Contribution : 9.4369 %
||T1||/||T2|| : 3.0979
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 | 70 | | -0.670483 |
| 3 6 | 1 1 | 55 | | 0.670801 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.165950 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.165872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.190329
Printed all double excitations greater than 0.061439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4293 %
Double Excitation Contribution : 9.5707 %
||T1||/||T2|| : 3.0738
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 | 32 | | -0.665129 |
| 7 2 | 1 1 | 17 | | -0.665642 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.171617 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.171479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190189
Printed all double excitations greater than 0.061873
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
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 0.7530327689 20.4910639963
2 0.7646605929 20.8074731834
3 0.9138173844 24.8662359458
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.562236623933956
@@ 8 2 -198.550608799907025
@@ 8 3 -198.401452008358859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1369 %
Double Excitation Contribution (+/-): 1.5948 % / 2.2683 %
||T1||/||T2|| : 4.9886
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 | 70 | | 0.691433 |
| 3 6 | 1 1 | 55 | | 0.691424 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.082600 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.082602 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.076053 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.076054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7504 %
Double Excitation Contribution (+/-): 1.7533 % / 2.4964 %
||T1||/||T2|| : 4.7467
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 | 70 | | 0.689653 |
| 3 6 | 1 1 | 55 | | -0.689630 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.085289 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.085290 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.078627 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.078628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6099 %
Double Excitation Contribution (+/-): 1.8240 % / 2.5661 %
||T1||/||T2|| : 4.6668
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 | 32 | | 0.688163 |
| 7 2 | 1 1 | 17 | | 0.688103 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.081669 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.089437 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.081678 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.089446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041905
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3152693928005590
Iter. 1: Coupled cluster CCSD energy : -199.2675250936650571
Iter. 2: Coupled cluster CCSD energy : -199.2814138489545144
Iter. 3: Coupled cluster CCSD energy : -199.2934328112712024
Iter. 4: Coupled cluster CCSD energy : -199.2947560750113212
Iter. 5: Coupled cluster CCSD energy : -199.2950212866106767
Iter. 6: Coupled cluster CCSD energy : -199.2950993068218679
Iter. 7: Coupled cluster CCSD energy : -199.2950971893197618
Iter. 8: Coupled cluster CCSD energy : -199.2950615933139034
Iter. 9: Coupled cluster CCSD energy : -199.2950551934244174
Iter. 10: Coupled cluster CCSD energy : -199.2950538387370045
Iter. 11: Coupled cluster CCSD energy : -199.2950524433877035
Iter. 12: Coupled cluster CCSD energy : -199.2950529528874029
Iter. 13: Coupled cluster CCSD energy : -199.2950525726573403
Iter. 14: Coupled cluster CCSD energy : -199.2950527415827366
Iter. 15: Coupled cluster CCSD energy : -199.2950527431138426
CCSD energy converged to within 0.10D-07 is -199.295052743114
Final 2-norm of the CC vector function: 5.39502632D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6760039984
Total RSTAR energy: -199.3152693928
Total CCSD energy: -199.2950527431
+--------------------------------------------+
! 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: 54875
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 0.2496616603 6.7936393619
2 0.2516081653 6.8466064569
3 0.5970908978 16.2476698272
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.045391082776149
@@ 1 2 -199.043444577795128
@@ 1 3 -198.697961845353177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0995 %
Double Excitation Contribution : 99.9005 %
||T1||/||T2|| : 0.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.015013 |
| 3 3 | 1 1 | 70 | | 0.015013 |
| 6 6 | 1 1 | 113 | | 0.014002 |
| 7 7 | 1 1 | 128 | | -0.014002 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.540671 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540671 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.431316 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.431316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.006310
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1173 %
Double Excitation Contribution : 99.8827 %
||T1||/||T2|| : 0.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.014989 |
| 3 3 | 1 1 | 70 | | 0.014989 |
| 5 5 | 1 1 | 85 | | 0.012345 |
| 6 6 | 1 1 | 113 | | -0.014326 |
| 7 7 | 1 1 | 128 | | -0.014326 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.535638 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.535637 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.437302 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.437301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.006850
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2915 %
Double Excitation Contribution : 86.7085 %
||T1||/||T2|| : 0.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.080323 |
| 1 1 | 2 2 | 29 | | 0.192172 |
| 1 1 | 4 2 | 31 | | 0.129569 |
| 5 5 | 1 1 | 85 | | 0.250283 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.870194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.072915
Printed all double excitations greater than 0.186235
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
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 0.7894616852 21.4823452339
2 0.8028451565 21.8465280139
3 0.8272075172 22.5094615714
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.505591057955115
@@ 1 2 -198.492207586641229
@@ 1 3 -198.467845225933331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6331 %
Double Excitation Contribution (+/-): 0.3167 % / 2.0503 %
||T1||/||T2|| : 6.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.502596 |
| 3 3 | 1 1 | 70 | | 0.502596 |
| 5 5 | 1 1 | 85 | | 0.532223 |
| 6 6 | 1 1 | 113 | | 0.250313 |
| 7 7 | 1 1 | 128 | | 0.250313 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.036027 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.036027 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.068511 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052251 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5010 %
Double Excitation Contribution (+/-): 0.3455 % / 2.1535 %
||T1||/||T2|| : 6.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.551738 |
| 2 2 | 1 1 | 55 | | 0.390550 |
| 3 3 | 1 1 | 70 | | 0.390550 |
| 5 5 | 1 1 | 85 | | -0.523463 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.083412 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.057214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.197485
Printed all double excitations greater than 0.031616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7953 %
Double Excitation Contribution (+/-): 0.3192 % / 1.8855 %
||T1||/||T2|| : 6.6601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.649923 |
| 3 3 | 1 1 | 70 | | 0.649923 |
| 6 6 | 1 1 | 113 | | -0.250984 |
| 7 7 | 1 1 | 128 | | 0.250984 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.041499 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.041499 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.064474 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.064474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029697
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.0575228574 1.5652765726
2 0.6033307559 16.4174650050
3 0.7565510552 20.5868014382
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.237529885748899
@@ 2 2 -198.691721987195592
@@ 2 3 -198.538501687887987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8178 %
Double Excitation Contribution : 15.1822 %
||T1||/||T2|| : 2.3636
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 | 81 | | 0.915508 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.357743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.184193
Printed all double excitations greater than 0.077929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7603 %
Double Excitation Contribution : 85.2397 %
||T1||/||T2|| : 0.4161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.123364 |
| 5 6 | 1 1 | 81 | | 0.342467 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.879472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.076838
Printed all double excitations greater than 0.184651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0241 %
Double Excitation Contribution : 6.9759 %
||T1||/||T2|| : 3.6517
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 | 31 | | 0.841012 |
| 5 6 | 2 1 | 82 | | 0.464903 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.086289 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.149423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052824
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.0315697528 0.8590566721
2 0.5313384886 14.4584557601
3 0.7237506643 19.6942573981
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.263482990341345
@@ 2 2 -198.763714254466151
@@ 2 3 -198.571302078828779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8222 %
Double Excitation Contribution (+/-): 0.1498 % / 3.0279 %
||T1||/||T2|| : 5.5198
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 | 81 | | 0.975932 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.152668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0311 %
Double Excitation Contribution (+/-): 2.7286 % / 67.2403 %
||T1||/||T2|| : 0.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.213449 |
| 1 2 | 4 1 | 34 | | -0.124517 |
| 5 6 | 1 1 | 81 | | 0.464319 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.783868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.109601
Printed all double excitations greater than 0.167295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6763 %
Double Excitation Contribution (+/-): 0.3238 % / 1.9999 %
||T1||/||T2|| : 6.4835
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 | 31 | | -0.821526 |
| 5 6 | 2 1 | 82 | | -0.534402 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.031551 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.061421 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.041024 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.067852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030487
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.0575228574 1.5652765726
2 0.6033307559 16.4174650050
3 0.7565510552 20.5868014382
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.237529885748899
@@ 3 2 -198.691721987195592
@@ 3 3 -198.538501687887987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8178 %
Double Excitation Contribution : 15.1822 %
||T1||/||T2|| : 2.3636
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 | 89 | | 0.915508 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.357743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.184193
Printed all double excitations greater than 0.077929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7603 %
Double Excitation Contribution : 85.2397 %
||T1||/||T2|| : 0.4161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.123364 |
| 5 7 | 1 1 | 89 | | 0.342467 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.879472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.076838
Printed all double excitations greater than 0.184651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0241 %
Double Excitation Contribution : 6.9759 %
||T1||/||T2|| : 3.6517
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 | 39 | | 0.841012 |
| 5 7 | 2 1 | 90 | | 0.464903 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.086289 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.149423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052824
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.0315697528 0.8590566721
2 0.5313384886 14.4584557601
3 0.7237506643 19.6942573981
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.263482990341345
@@ 3 2 -198.763714254466151
@@ 3 3 -198.571302078828779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8222 %
Double Excitation Contribution (+/-): 0.1498 % / 3.0279 %
||T1||/||T2|| : 5.5198
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 | 89 | | 0.975932 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.152668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0311 %
Double Excitation Contribution (+/-): 2.7286 % / 67.2403 %
||T1||/||T2|| : 0.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.213449 |
| 1 3 | 4 1 | 42 | | -0.124517 |
| 5 7 | 1 1 | 89 | | 0.464319 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.783868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.109601
Printed all double excitations greater than 0.167295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6763 %
Double Excitation Contribution (+/-): 0.3238 % / 1.9999 %
||T1||/||T2|| : 6.4835
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 | 39 | | -0.821526 |
| 5 7 | 2 1 | 90 | | -0.534402 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.031551 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.061421 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.041024 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.067852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030487
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.2496607958 6.7936158372
2 0.7357072050 20.0196114226
3 0.8493780942 23.1127536619
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.045391947293410
@@ 4 2 -198.559345538066168
@@ 4 3 -198.445674648874160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0508 %
Double Excitation Contribution : 99.9492 %
||T1||/||T2|| : 0.0226
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 | 32 | | -0.010729 |
| 3 2 | 1 1 | 17 | | -0.010729 |
| 6 7 | 1 1 | 70 | | 0.010004 |
| 7 6 | 1 1 | 55 | | 0.010004 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.772845 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.616482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.004509
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8598 %
Double Excitation Contribution : 99.1402 %
||T1||/||T2|| : 0.0931
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 | 32 | | -0.055715 |
| 3 2 | 1 1 | 17 | | -0.055715 |
| 6 7 | 1 1 | 70 | | -0.032422 |
| 7 6 | 1 1 | 55 | | -0.032422 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.587359 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.743413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.018545
Printed all double excitations greater than 0.199138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5366 %
Double Excitation Contribution : 7.4634 %
||T1||/||T2|| : 3.5212
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 | 32 | | -0.650110 |
| 3 2 | 1 1 | 17 | | 0.650110 |
| 6 7 | 1 1 | 70 | | -0.194320 |
| 7 6 | 1 1 | 55 | | 0.194320 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.074867 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.074867 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.132700 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.132700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.054639
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.2470633800 6.7229365586
2 0.6532528785 17.7759150640
3 0.8272072945 22.5094555111
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.047989363068695
@@ 4 2 -198.641799864582168
@@ 4 3 -198.467845448642862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1943 %
Double Excitation Contribution (+/-): 0.0708 % / 99.7349 %
||T1||/||T2|| : 0.0441
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 | 32 | | 0.020128 |
| 3 2 | 1 1 | 17 | | -0.020128 |
| 6 7 | 1 1 | 70 | | -0.020257 |
| 7 6 | 1 1 | 55 | | 0.020257 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.787724 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.595342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.008816
Printed all double excitations greater than 0.199806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4780 %
Double Excitation Contribution (+/-): 0.0997 % / 98.4223 %
||T1||/||T2|| : 0.1225
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 | 32 | | 0.071372 |
| 3 2 | 1 1 | 17 | | -0.071372 |
| 6 7 | 1 1 | 70 | | 0.042916 |
| 7 6 | 1 1 | 55 | | -0.042916 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.564398 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.757258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.024315
Printed all double excitations greater than 0.198517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7952 %
Double Excitation Contribution (+/-): 0.3193 % / 1.8855 %
||T1||/||T2|| : 6.6600
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 | 32 | | 0.649926 |
| 3 2 | 1 1 | 17 | | 0.649926 |
| 6 7 | 1 1 | 70 | | 0.250976 |
| 7 6 | 1 1 | 55 | | 0.250976 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.041515 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.041515 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.064460 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.064460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029697
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
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 0.4410270484 12.0009564613
2 0.7290440685 19.8382982553
3 0.7691990660 20.9309713199
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.854025694701733
@@ 5 2 -198.566008674564358
@@ 5 3 -198.525853677076753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5716 %
Double Excitation Contribution : 7.4284 %
||T1||/||T2|| : 3.5301
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 | 114 | | 0.212514 |
| 3 7 | 1 1 | 129 | | 0.212514 |
| 5 1 | 1 2 | 29 | | 0.892264 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.089983 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.076638 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.091779 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.109484 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.109484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3624 %
Double Excitation Contribution : 98.6376 %
||T1||/||T2|| : 0.1175
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 | 114 | | -0.075697 |
| 3 7 | 1 1 | 129 | | 0.075697 |
| 6 2 | 1 1 | 57 | | -0.030304 |
| 7 3 | 1 1 | 72 | | 0.030304 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.667809 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.667809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.023344
Printed all double excitations greater than 0.198633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4447 %
Double Excitation Contribution : 92.5553 %
||T1||/||T2|| : 0.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.240855 |
| 5 1 | 1 2 | 29 | | 0.109766 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.632520 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.632520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.054570
Printed all double excitations greater than 0.192411
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
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 0.0445759767 1.2129740277
2 0.2555567950 6.9540541371
3 0.2564492930 6.9783402427
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.250476766442915
@@ 5 2 -199.039495948081225
@@ 5 3 -199.038603450095906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5183 %
Double Excitation Contribution (+/-): 0.1041 % / 0.3776 %
||T1||/||T2|| : 14.3735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.987723 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003089 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007936 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007123 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009720 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008067 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004588 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005481 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005710 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007570 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.002936 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009858 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009981 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004612 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003190 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004093 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004093 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006358 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009389 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011190 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005055 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004576 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005053 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003565 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003738 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007570 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006479 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002970 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003437 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003738 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003361 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003087 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002866 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002850 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003197 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004035 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002850 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003197 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004035 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003816 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006533 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003003 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004196 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003816 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006533 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003003 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005321 |
| 5 2 1 2 | 23 9 1 1 | 23 63 | (-) 8889 | 0.002799 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003254 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004409 |
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003163 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003090 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004002 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003040 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003359 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005321 |
| 5 3 1 3 | 8 9 1 1 | 8 78 | (-) 11019 | 0.002799 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003254 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004409 |
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003163 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003090 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004002 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003040 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003359 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003620 |
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002878 |
| 1 5 5 5 | 2 2 1 1 | 88 86 | (-) 12243 | -0.003024 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003431 |
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002779 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004017 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005563 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003765 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004975 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003686 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004909 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003286 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003528 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003078 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003881 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003787 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003466 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006447 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004017 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005563 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003765 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004975 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003686 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004909 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003286 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003528 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003078 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003881 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003466 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006447 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003787 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006711 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003183 |
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | -0.002923 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004270 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003365 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.007945 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003901 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003138 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003027 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003688 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003699 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006711 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003183 |
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | -0.002923 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004270 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003365 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.007945 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003901 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003138 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003027 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003688 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.002776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2224 %
Double Excitation Contribution (+/-): 0.0690 % / 99.7086 %
||T1||/||T2|| : 0.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.026154 |
| 3 7 | 1 1 | 129 | | 0.026154 |
| 6 2 | 1 1 | 57 | | 0.016503 |
| 7 3 | 1 1 | 72 | | -0.016503 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698568 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.009432
Printed all double excitations greater than 0.199777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2887 %
Double Excitation Contribution (+/-): 0.0683 % / 99.6429 %
||T1||/||T2|| : 0.0538
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 | 114 | | -0.026276 |
| 3 7 | 1 1 | 129 | | -0.026276 |
| 5 1 | 1 2 | 29 | | -0.023235 |
| 6 2 | 1 1 | 57 | | 0.016531 |
| 7 3 | 1 1 | 72 | | 0.016531 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698306 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.010747
Printed all double excitations greater than 0.199711
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.0896282333 2.4389082937
2 0.5696721113 15.5015666949
3 0.7147896030 19.4504145154
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.205424509766516
@@ 6 2 -198.725380631789790
@@ 6 3 -198.580263140153363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5348 %
Double Excitation Contribution : 20.4652 %
||T1||/||T2|| : 1.9714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.886751 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.423825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.178365
Printed all double excitations greater than 0.090477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3238 %
Double Excitation Contribution : 79.6762 %
||T1||/||T2|| : 0.5051
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 | 83 | | -0.128586 |
| 5 2 | 1 1 | 31 | | 0.415699 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.846304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.090164
Printed all double excitations greater than 0.178523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9346 %
Double Excitation Contribution : 7.0654 %
||T1||/||T2|| : 3.6268
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 | 82 | | 0.938473 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.162472 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.076871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192805
Printed all double excitations greater than 0.053162
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.0773251987 2.1041256916
2 0.4901848794 13.3386090872
3 0.6949734839 18.9111904865
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.217727544389817
@@ 6 2 -198.804867863717362
@@ 6 3 -198.600079259200612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6113 %
Double Excitation Contribution (+/-): 0.1231 % / 4.2656 %
||T1||/||T2|| : 4.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.970328 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.189417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9558 %
Double Excitation Contribution (+/-): 1.8901 % / 58.1541 %
||T1||/||T2|| : 0.8157
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 | 83 | | -0.217679 |
| 5 2 | 1 1 | 31 | | 0.561382 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.725252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.126421
Printed all double excitations greater than 0.154976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7750 %
Double Excitation Contribution (+/-): 0.4225 % / 1.8026 %
||T1||/||T2|| : 6.6290
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 | 82 | | 0.942847 |
| 5 2 | 2 1 | 32 | | 0.266916 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.078844 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.043586 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.046107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029833
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.0896282333 2.4389082937
2 0.5696721113 15.5015666949
3 0.7147896030 19.4504145154
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.205424509766516
@@ 7 2 -198.725380631789790
@@ 7 3 -198.580263140153335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5348 %
Double Excitation Contribution : 20.4652 %
||T1||/||T2|| : 1.9714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.886751 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.423825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.178365
Printed all double excitations greater than 0.090477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3238 %
Double Excitation Contribution : 79.6762 %
||T1||/||T2|| : 0.5051
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 | 91 | | -0.128586 |
| 5 3 | 1 1 | 39 | | 0.415699 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.846304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.090164
Printed all double excitations greater than 0.178523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9346 %
Double Excitation Contribution : 7.0654 %
||T1||/||T2|| : 3.6268
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 | 90 | | 0.938473 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.162472 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.076871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192805
Printed all double excitations greater than 0.053162
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.0773251987 2.1041256916
2 0.4901848794 13.3386090872
3 0.6949734839 18.9111904865
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.217727544389817
@@ 7 2 -198.804867863717391
@@ 7 3 -198.600079259200612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6113 %
Double Excitation Contribution (+/-): 0.1231 % / 4.2656 %
||T1||/||T2|| : 4.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.970328 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.189417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9558 %
Double Excitation Contribution (+/-): 1.8901 % / 58.1541 %
||T1||/||T2|| : 0.8157
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 | 91 | | -0.217679 |
| 5 3 | 1 1 | 39 | | 0.561382 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.725252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.126421
Printed all double excitations greater than 0.154976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7750 %
Double Excitation Contribution (+/-): 0.4225 % / 1.8026 %
||T1||/||T2|| : 6.6290
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 | 90 | | 0.942847 |
| 5 3 | 2 1 | 40 | | 0.266916 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.078844 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.043586 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.046107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029833
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.2541876362 6.9167974306
2 0.7290440719 19.8382983454
3 0.8097118495 22.0333802349
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.040865106894813
@@ 8 2 -198.566008671253144
@@ 8 3 -198.485340893659640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0561 %
Double Excitation Contribution : 99.9439 %
||T1||/||T2|| : 0.0237
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 | 70 | | 0.013123 |
| 3 6 | 1 1 | 55 | | -0.013123 |
| 6 3 | 1 1 | 32 | | -0.008347 |
| 7 2 | 1 1 | 17 | | 0.008347 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699353 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.004738
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3626 %
Double Excitation Contribution : 98.6374 %
||T1||/||T2|| : 0.1175
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 | 70 | | 0.075704 |
| 3 6 | 1 1 | 55 | | 0.075705 |
| 6 3 | 1 1 | 32 | | 0.030304 |
| 7 2 | 1 1 | 17 | | 0.030306 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.667808 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.667808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.023346
Printed all double excitations greater than 0.198633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8876 %
Double Excitation Contribution : 7.1124 %
||T1||/||T2|| : 3.6139
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 | 70 | | 0.671322 |
| 3 6 | 1 1 | 55 | | 0.671047 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123470 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123519 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | 15508 | 0.061214 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | 29892 | 0.061235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192756
Printed all double excitations greater than 0.053338
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.2555568849 6.9540565836
2 0.6450000010 17.5513428419
3 0.7922155846 21.5572826494
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.039495858172899
@@ 8 2 -198.650052742141128
@@ 8 3 -198.502837158524642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2224 %
Double Excitation Contribution (+/-): 0.0689 % / 99.7087 %
||T1||/||T2|| : 0.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.026153 |
| 3 6 | 1 1 | 55 | | -0.026153 |
| 6 3 | 1 1 | 32 | | 0.016503 |
| 7 2 | 1 1 | 17 | | 0.016503 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698567 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.009432
Printed all double excitations greater than 0.199777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6587 %
Double Excitation Contribution (+/-): 0.1016 % / 98.2397 %
||T1||/||T2|| : 0.1299
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 | 70 | | -0.078377 |
| 3 6 | 1 1 | 55 | | 0.078377 |
| 6 3 | 1 1 | 32 | | -0.041029 |
| 7 2 | 1 1 | 17 | | 0.041029 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.666750 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.666750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.025758
Printed all double excitations greater than 0.198334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9929 %
Double Excitation Contribution (+/-): 0.3802 % / 1.6269 %
||T1||/||T2|| : 6.9874
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 | 70 | | 0.680302 |
| 3 6 | 1 1 | 55 | | 0.680303 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.060823 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.060823 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032427 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (-) 15508 | 0.030971 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032427 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (-) 29892 | 0.030971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028334
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.2950527431138426
Iter. 1: Coupled cluster CC3 energy : -199.3300070801262507
Iter. 2: Coupled cluster CC3 energy : -199.3253224499937915
Iter. 3: Coupled cluster CC3 energy : -199.3304661051974733
Iter. 4: Coupled cluster CC3 energy : -199.3310404565396254
Iter. 5: Coupled cluster CC3 energy : -199.3309745474161900
Iter. 6: Coupled cluster CC3 energy : -199.3310334801588510
Iter. 7: Coupled cluster CC3 energy : -199.3310129950283169
Iter. 8: Coupled cluster CC3 energy : -199.3310059818980733
Iter. 9: Coupled cluster CC3 energy : -199.3310137461014051
Iter. 10: Coupled cluster CC3 energy : -199.3310112112139620
Iter. 11: Coupled cluster CC3 energy : -199.3310148119366261
Iter. 12: Coupled cluster CC3 energy : -199.3310149287470097
Iter. 13: Coupled cluster CC3 energy : -199.3310158390772528
Iter. 14: Coupled cluster CC3 energy : -199.3310143970678894
Iter. 15: Coupled cluster CC3 energy : -199.3310147015650386
Iter. 16: Coupled cluster CC3 energy : -199.3310149236184827
Iter. 17: Coupled cluster CC3 energy : -199.3310150465072184
Iter. 18: Coupled cluster CC3 energy : -199.3310150364416700
Iter. 19: Coupled cluster CC3 energy : -199.3310150772458087
Iter. 20: Coupled cluster CC3 energy : -199.3310150784712391
CC3 energy converged to within 0.10D-07 is -199.331015078471
Final 2-norm of the CC vector function: 1.96376903D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6760039984
Total RSTAR energy: -199.2950527431
Total CC3 energy: -199.3310150785
+--------------------------------------------+
! 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: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.597091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1069734805 2.9108964790
2 0.1103215740 3.0020027369
3 0.4750168318 12.9258655172
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.224041597941607
@@ 1 2 -199.220693504466993
@@ 1 3 -198.855998246638478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0523 %
Double Excitation Contribution : 99.9477 %
||T1||/||T2|| : 0.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.009780 |
| 3 3 | 1 1 | 70 | | 0.009780 |
| 6 6 | 1 1 | 113 | | 0.009963 |
| 6 6 | 5 1 | 117 | | 0.004828 |
| 7 7 | 1 1 | 128 | | -0.009963 |
| 7 7 | 5 1 | 132 | | -0.004828 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.554310 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.554310 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.413748 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.413748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.004572
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0638 %
Double Excitation Contribution : 99.9362 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.009928 |
| 3 3 | 1 1 | 70 | | 0.009928 |
| 5 5 | 1 1 | 85 | | 0.009528 |
| 6 6 | 1 1 | 113 | | -0.010223 |
| 7 7 | 1 1 | 128 | | -0.010223 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.542204 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.542204 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.429132 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.429132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.005052
Printed all double excitations greater than 0.199936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8218 %
Double Excitation Contribution : 93.1782 %
||T1||/||T2|| : 0.2706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.130722 |
| 1 1 | 4 2 | 31 | | 0.100664 |
| 5 5 | 1 1 | 85 | | 0.183113 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.800292 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.265618 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.265618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9178
Printed all single excitations greater than 0.052237
Printed all double excitations greater than 0.193058
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= 0.475017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110516 3.007299
2 0.113787 3.096300
3 0.479840 13.057105
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= 0.479840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110380 3.003596
2 0.113656 3.092729
3 0.479657 13.052120
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= 0.479657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110385 3.003734
2 0.113661 3.092865
3 0.479662 13.052278
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.851352681608518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0535 %
Double Excitation Contribution : 99.9465 %
||T1||/||T2|| : 0.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.009947 |
| 3 3 | 1 1 | 70 | | 0.009947 |
| 6 6 | 1 1 | 113 | | 0.010099 |
| 6 6 | 5 1 | 117 | | 0.004827 |
| 7 7 | 1 1 | 128 | | -0.010099 |
| 7 7 | 5 1 | 132 | | -0.004827 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.553365 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553365 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.414844 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.414844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.004626
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0651 %
Double Excitation Contribution : 99.9349 %
||T1||/||T2|| : 0.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010102 |
| 3 3 | 1 1 | 70 | | 0.010102 |
| 5 5 | 1 1 | 85 | | 0.009545 |
| 6 6 | 1 1 | 113 | | -0.010362 |
| 7 7 | 1 1 | 128 | | -0.010362 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.541681 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.541681 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.429645 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.429645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.005104
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0071 %
Double Excitation Contribution : 92.9929 %
||T1||/||T2|| : 0.2745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.133399 |
| 1 1 | 4 2 | 31 | | 0.102143 |
| 5 5 | 1 1 | 85 | | 0.184917 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.807992 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.256561 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.256561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.052942
Printed all double excitations greater than 0.192866
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= 0.113661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119932 3.263515
2 0.123028 3.347764
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= 0.123028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119706 3.257359
2 0.122806 3.341730
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= 0.122806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119711 3.257503
2 0.122812 3.341871
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.208203564592822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0567 %
Double Excitation Contribution : 99.9433 %
||T1||/||T2|| : 0.0238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010370 |
| 3 3 | 1 1 | 70 | | 0.010370 |
| 6 6 | 1 1 | 113 | | 0.010448 |
| 6 6 | 5 1 | 117 | | 0.004830 |
| 7 7 | 1 1 | 128 | | -0.010448 |
| 7 7 | 5 1 | 132 | | -0.004830 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.551135 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.551135 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.417403 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.417403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.004764
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0685 %
Double Excitation Contribution : 99.9315 %
||T1||/||T2|| : 0.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010533 |
| 3 3 | 1 1 | 70 | | 0.010533 |
| 5 5 | 1 1 | 85 | | 0.009628 |
| 6 6 | 1 1 | 113 | | -0.010684 |
| 7 7 | 1 1 | 128 | | -0.010684 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.540428 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540428 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.430864 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.430864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.005235
Printed all double excitations greater than 0.199931
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119785 3.259510
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.211230303782600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0567 %
Double Excitation Contribution : 99.9433 %
||T1||/||T2|| : 0.0238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010370 |
| 3 3 | 1 1 | 70 | | 0.010370 |
| 6 6 | 1 1 | 113 | | 0.010448 |
| 6 6 | 5 1 | 117 | | 0.004830 |
| 7 7 | 1 1 | 128 | | -0.010448 |
| 7 7 | 5 1 | 132 | | -0.004830 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.551135 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.551135 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.417403 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.417403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.004764
Printed all double excitations greater than 0.199943
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.827208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7778901347 21.1674673291
2 0.7875769791 21.4310597736
3 0.8003258582 21.7779744205
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.553124943749111
@@ 1 2 -198.543438099355683
@@ 1 3 -198.530689220278191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.2907 %
Double Excitation Contribution (+/-): 16.9481 % / 33.7612 %
||T1||/||T2|| : 0.9859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.169866 |
| 2 2 | 1 1 | 55 | | 0.211635 |
| 3 3 | 1 1 | 70 | | 0.211635 |
| 5 5 | 1 1 | 85 | | 0.582174 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.282416 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.255829 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.282416 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.255829 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.276511 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.276511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.140415
Printed all double excitations greater than 0.142421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2510 %
Double Excitation Contribution (+/-): 1.3909 % / 8.3581 %
||T1||/||T2|| : 3.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.530243 |
| 3 3 | 1 1 | 70 | | 0.530243 |
| 5 5 | 1 1 | 85 | | 0.410655 |
| 6 6 | 1 1 | 113 | | 0.258155 |
| 7 7 | 1 1 | 128 | | 0.258155 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.082104 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.069228 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.105517 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.082104 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.069228 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.105517 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.067896 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068504 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068504 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.101624 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.101624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.190001
Printed all double excitations greater than 0.062447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2202 %
Double Excitation Contribution (+/-): 1.0005 % / 4.7794 %
||T1||/||T2|| : 4.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.575714 |
| 2 2 | 1 1 | 55 | | 0.332947 |
| 3 3 | 1 1 | 70 | | 0.332947 |
| 5 5 | 1 1 | 85 | | -0.563361 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.050599 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.054054 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.050599 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.054054 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.120376 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.075271 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.057977 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.057977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048083
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.778706 21.189661
2 0.787832 21.437989
3 0.800528 21.783465
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.778700 21.189510
2 0.787831 21.437962
3 0.800527 21.783443
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.530488251593397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.1999 %
Double Excitation Contribution (+/-): 15.6384 % / 31.1617 %
||T1||/||T2|| : 1.0662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.176844 |
| 2 2 | 1 1 | 55 | | 0.230028 |
| 3 3 | 1 1 | 70 | | 0.230028 |
| 5 5 | 1 1 | 85 | | 0.595245 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.271039 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.244056 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.271039 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.244056 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.264144 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.264144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.145876
Printed all double excitations greater than 0.136821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4805 %
Double Excitation Contribution (+/-): 1.6167 % / 8.9028 %
||T1||/||T2|| : 2.9165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.534057 |
| 3 3 | 1 1 | 70 | | 0.534057 |
| 5 5 | 1 1 | 85 | | 0.391760 |
| 6 6 | 1 1 | 113 | | 0.259837 |
| 7 7 | 1 1 | 128 | | 0.259837 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.081974 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.076515 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.112078 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.081974 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.076515 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.112078 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068279 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068279 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.108594 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.108594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.189188
Printed all double excitations greater than 0.064867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0949 %
Double Excitation Contribution (+/-): 1.0428 % / 4.8623 %
||T1||/||T2|| : 3.9918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.576464 |
| 2 2 | 1 1 | 55 | | 0.330126 |
| 3 3 | 1 1 | 70 | | 0.330126 |
| 5 5 | 1 1 | 85 | | -0.565574 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.049786 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.056090 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.049786 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.056090 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.120610 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.075331 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.060402 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.060402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048601
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= 0.787831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779072 21.199615
2 0.787957 21.441411
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= 0.787957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779068 21.199532
2 0.787957 21.441399
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.543058157183196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0993 %
Double Excitation Contribution (+/-): 14.9898 % / 29.9110 %
||T1||/||T2|| : 1.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.179778 |
| 2 2 | 1 1 | 55 | | 0.239023 |
| 3 3 | 1 1 | 70 | | 0.239023 |
| 5 5 | 1 1 | 85 | | 0.601030 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.265235 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.238181 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.265235 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.238181 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.257984 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.257984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.148458
Printed all double excitations greater than 0.134016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0651 %
Double Excitation Contribution (+/-): 1.7400 % / 9.1948 %
||T1||/||T2|| : 2.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.535920 |
| 3 3 | 1 1 | 70 | | 0.535920 |
| 5 5 | 1 1 | 85 | | 0.381677 |
| 6 6 | 1 1 | 113 | | 0.260588 |
| 7 7 | 1 1 | 128 | | 0.260588 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.081933 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.080211 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.115361 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.081933 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.080211 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.115361 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068160 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068160 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.112160 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.112160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188749
Printed all double excitations greater than 0.066136
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779323 21.206451
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779319 21.206344
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.551696255150034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4290 %
Double Excitation Contribution (+/-): 14.5495 % / 29.0215 %
||T1||/||T2|| : 1.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.182023 |
| 2 2 | 1 1 | 55 | | 0.245237 |
| 3 3 | 1 1 | 70 | | 0.245237 |
| 5 5 | 1 1 | 85 | | 0.604872 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.261216 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.233917 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.261216 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.233917 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.253515 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.253515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.150239
Printed all double excitations greater than 0.132017
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.756551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0451779244 1.2293538576
2 0.4704664525 12.8020433957
3 0.7508190784 20.4308264158
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.285837154111618
@@ 2 2 -198.860548626013269
@@ 2 3 -198.580196000022767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2541 %
Double Excitation Contribution : 24.7459 %
||T1||/||T2|| : 1.7439
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 | 81 | | 0.862354 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.469900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.173498
Printed all double excitations greater than 0.099490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5118 %
Double Excitation Contribution : 79.4882 %
||T1||/||T2|| : 0.5080
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 | 81 | | 0.434338 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.852518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.090580
Printed all double excitations greater than 0.178312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5638 %
Double Excitation Contribution : 15.4362 %
||T1||/||T2|| : 2.3406
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 | 31 | | 0.831129 |
| 5 6 | 2 1 | 82 | | 0.383995 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.194343 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.241980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.183917
Printed all double excitations greater than 0.078578
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045223 1.230578
2 0.470681 12.807879
3 0.750835 20.431258
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.580180123137353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2699 %
Double Excitation Contribution : 24.7301 %
||T1||/||T2|| : 1.7446
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 | 81 | | 0.862446 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.469737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.173516
Printed all double excitations greater than 0.099459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5045 %
Double Excitation Contribution : 79.4955 %
||T1||/||T2|| : 0.5079
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 | 81 | | 0.434235 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.852533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.090564
Printed all double excitations greater than 0.178321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5915 %
Double Excitation Contribution : 15.4085 %
||T1||/||T2|| : 2.3431
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 | 31 | | 0.831251 |
| 5 6 | 2 1 | 82 | | 0.384085 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.194114 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.241708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.183947
Printed all double excitations greater than 0.078507
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= 0.470681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047265 1.286143
2 0.480226 13.067618
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= 0.480226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047199 1.284341
2 0.479929 13.059524
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= 0.479929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047201 1.284396
2 0.479938 13.059783
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.851076867768427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9421 %
Double Excitation Contribution : 24.0579 %
||T1||/||T2|| : 1.7767
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 | 81 | | 0.866318 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.462768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.174289
Printed all double excitations greater than 0.098098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1833 %
Double Excitation Contribution : 79.8167 %
||T1||/||T2|| : 0.5029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.091354 |
| 5 6 | 1 1 | 81 | | 0.429604 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.853314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.089852
Printed all double excitations greater than 0.178680
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.047201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049917 1.358315
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049902 1.357898
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.281113228623553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7877 %
Double Excitation Contribution : 23.2123 %
||T1||/||T2|| : 1.8188
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 | 81 | | 0.871163 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.453843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.175257
Printed all double excitations greater than 0.096358
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.723751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0275267189 0.7490401248
2 0.3905641979 10.6277924477
3 0.7159375851 19.4816526987
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.303488359543394
@@ 2 2 -198.940450880570523
@@ 2 3 -198.615077493362634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4627 %
Double Excitation Contribution (+/-): 0.1423 % / 5.3950 %
||T1||/||T2|| : 4.1303
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 | 81 | | 0.964119 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.213640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8144 %
Double Excitation Contribution (+/-): 2.5728 % / 58.6128 %
||T1||/||T2|| : 0.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.147839 |
| 5 6 | 1 1 | 81 | | 0.585996 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.736757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.124602
Printed all double excitations greater than 0.156442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7985 %
Double Excitation Contribution (+/-): 0.3609 % / 4.8407 %
||T1||/||T2|| : 4.2691
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 | 31 | | -0.811394 |
| 5 6 | 2 1 | 82 | | -0.523192 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.139749 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.080328 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.093167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045614
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= 0.715938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027573 0.750311
2 0.390876 10.636265
3 0.715958 19.482198
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.615057448924290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4688 %
Double Excitation Contribution (+/-): 0.1423 % / 5.3889 %
||T1||/||T2|| : 4.1327
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 | 81 | | 0.964151 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.213506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194390
Printed all double excitations greater than 0.047037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8033 %
Double Excitation Contribution (+/-): 2.5735 % / 58.6232 %
||T1||/||T2|| : 0.7963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.147977 |
| 5 6 | 1 1 | 81 | | 0.585844 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.736792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.124585
Printed all double excitations greater than 0.156457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8029 %
Double Excitation Contribution (+/-): 0.3604 % / 4.8366 %
||T1||/||T2|| : 4.2710
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 | 31 | | -0.811453 |
| 5 6 | 2 1 | 82 | | -0.523147 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.139692 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.080297 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.093106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045594
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= 0.390876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029333 0.798178
2 0.402511 10.952886
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= 0.402511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029273 0.796547
2 0.402134 10.942636
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= 0.402134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029274 0.796576
2 0.402146 10.942952
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.928868987705414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6825 %
Double Excitation Contribution (+/-): 0.1421 % / 5.1755 %
||T1||/||T2|| : 4.2197
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 | 81 | | 0.965276 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.208785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.3791 %
Double Excitation Contribution (+/-): 2.5918 % / 59.0291 %
||T1||/||T2|| : 0.7892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.153307 |
| 5 6 | 1 1 | 81 | | 0.579895 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.738291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.123902
Printed all double excitations greater than 0.156998
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.029274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031038 0.844586
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.031038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031037 0.844553
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.299978307505853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8780 %
Double Excitation Contribution (+/-): 0.1419 % / 4.9801 %
||T1||/||T2|| : 4.3039
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 | 81 | | 0.966300 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.204362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.194811
Printed all double excitations greater than 0.045264
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.756551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0451779244 1.2293538576
2 0.4704664525 12.8020433957
3 0.7508190784 20.4308264158
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.285837154111618
@@ 3 2 -198.860548626013298
@@ 3 3 -198.580196000022795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2541 %
Double Excitation Contribution : 24.7459 %
||T1||/||T2|| : 1.7439
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 | 89 | | 0.862354 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.469900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.173498
Printed all double excitations greater than 0.099490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5118 %
Double Excitation Contribution : 79.4882 %
||T1||/||T2|| : 0.5080
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 | 89 | | 0.434338 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.852518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.090580
Printed all double excitations greater than 0.178312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5638 %
Double Excitation Contribution : 15.4362 %
||T1||/||T2|| : 2.3406
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 | 39 | | 0.831129 |
| 5 7 | 2 1 | 90 | | 0.383995 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.194343 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.241980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.183917
Printed all double excitations greater than 0.078578
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045223 1.230578
2 0.470681 12.807879
3 0.750835 20.431258
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.580180123137382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2699 %
Double Excitation Contribution : 24.7301 %
||T1||/||T2|| : 1.7446
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 | 89 | | 0.862446 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.469737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.173516
Printed all double excitations greater than 0.099459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5045 %
Double Excitation Contribution : 79.4955 %
||T1||/||T2|| : 0.5079
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 | 89 | | 0.434235 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.852533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.090564
Printed all double excitations greater than 0.178321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5915 %
Double Excitation Contribution : 15.4085 %
||T1||/||T2|| : 2.3431
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 | 39 | | 0.831251 |
| 5 7 | 2 1 | 90 | | 0.384085 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.194114 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.241708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.183947
Printed all double excitations greater than 0.078507
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= 0.470681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047265 1.286143
2 0.480226 13.067618
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= 0.480226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047199 1.284341
2 0.479929 13.059524
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= 0.479929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047201 1.284396
2 0.479938 13.059783
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.851076867768455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9421 %
Double Excitation Contribution : 24.0579 %
||T1||/||T2|| : 1.7767
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 | 89 | | 0.866318 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.462768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.174289
Printed all double excitations greater than 0.098098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1833 %
Double Excitation Contribution : 79.8167 %
||T1||/||T2|| : 0.5029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.091354 |
| 5 7 | 1 1 | 89 | | 0.429604 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.853314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.089852
Printed all double excitations greater than 0.178680
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.047201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049917 1.358315
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049902 1.357898
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.281113228623553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7877 %
Double Excitation Contribution : 23.2123 %
||T1||/||T2|| : 1.8188
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 | 89 | | 0.871163 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.453843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.175257
Printed all double excitations greater than 0.096358
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.723751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0275267189 0.7490401248
2 0.3905641979 10.6277924477
3 0.7159375851 19.4816526987
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.303488359543394
@@ 3 2 -198.940450880570552
@@ 3 3 -198.615077493362662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4627 %
Double Excitation Contribution (+/-): 0.1423 % / 5.3950 %
||T1||/||T2|| : 4.1303
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 | 89 | | 0.964119 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.213640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8144 %
Double Excitation Contribution (+/-): 2.5728 % / 58.6128 %
||T1||/||T2|| : 0.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.147839 |
| 5 7 | 1 1 | 89 | | 0.585996 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.736757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.124602
Printed all double excitations greater than 0.156442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7985 %
Double Excitation Contribution (+/-): 0.3609 % / 4.8407 %
||T1||/||T2|| : 4.2691
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 | 39 | | -0.811394 |
| 5 7 | 2 1 | 90 | | -0.523192 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.139749 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.080328 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.093167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045614
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= 0.715938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027573 0.750311
2 0.390876 10.636265
3 0.715958 19.482198
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.615057448924318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4688 %
Double Excitation Contribution (+/-): 0.1423 % / 5.3889 %
||T1||/||T2|| : 4.1327
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 | 89 | | 0.964151 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.213506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194390
Printed all double excitations greater than 0.047037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8033 %
Double Excitation Contribution (+/-): 2.5735 % / 58.6232 %
||T1||/||T2|| : 0.7963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.147977 |
| 5 7 | 1 1 | 89 | | 0.585844 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.736792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.124585
Printed all double excitations greater than 0.156457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8029 %
Double Excitation Contribution (+/-): 0.3604 % / 4.8366 %
||T1||/||T2|| : 4.2710
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 | 39 | | -0.811453 |
| 5 7 | 2 1 | 90 | | -0.523147 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.139692 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.080297 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.093106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045594
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= 0.390876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029333 0.798178
2 0.402511 10.952886
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= 0.402511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029273 0.796547
2 0.402134 10.942636
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= 0.402134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029274 0.796576
2 0.402146 10.942952
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.928868987705414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6825 %
Double Excitation Contribution (+/-): 0.1421 % / 5.1755 %
||T1||/||T2|| : 4.2197
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 | 89 | | 0.965276 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.208785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.3791 %
Double Excitation Contribution (+/-): 2.5918 % / 59.0291 %
||T1||/||T2|| : 0.7892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.153307 |
| 5 7 | 1 1 | 89 | | 0.579895 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.738291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.123902
Printed all double excitations greater than 0.156998
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.029274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031038 0.844586
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.031038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.031037 0.844553
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.299978307505853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8780 %
Double Excitation Contribution (+/-): 0.1419 % / 4.9801 %
||T1||/||T2|| : 4.3039
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 | 89 | | 0.966300 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.204362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.194811
Printed all double excitations greater than 0.045264
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.849378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0989362187 2.6921914582
2 0.4698938378 12.7864617590
3 0.7932045161 21.5841928454
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.232078859814266
@@ 4 2 -198.861121240643314
@@ 4 3 -198.537810562346323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0251 %
Double Excitation Contribution : 99.9749 %
||T1||/||T2|| : 0.0158
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 | 32 | | -0.006687 |
| 3 2 | 1 1 | 17 | | -0.006687 |
| 6 7 | 1 1 | 70 | | 0.006863 |
| 6 7 | 5 1 | 74 | | 0.003452 |
| 7 6 | 1 1 | 55 | | 0.006863 |
| 7 6 | 5 1 | 59 | | 0.003452 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.795723 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.587000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.003169
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0545 %
Double Excitation Contribution : 99.9455 %
||T1||/||T2|| : 0.0233
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 | 32 | | -0.012713 |
| 3 2 | 1 1 | 17 | | -0.012713 |
| 6 7 | 1 1 | 70 | | -0.007514 |
| 7 6 | 1 1 | 55 | | -0.007514 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.580212 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.786784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.004668
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1630 %
Double Excitation Contribution : 99.8370 %
||T1||/||T2|| : 0.0404
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 | 32 | | 0.025169 |
| 3 2 | 1 1 | 17 | | -0.025169 |
| 6 7 | 1 1 | 70 | | 0.012463 |
| 7 6 | 1 1 | 55 | | -0.012463 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.474731 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.474731 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494596 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.008076
Printed all double excitations greater than 0.199837
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= 0.793205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100819 2.743421
2 0.475199 12.930833
3 0.795349 21.642534
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= 0.795349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100748 2.741495
2 0.475002 12.925449
3 0.795268 21.640346
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.535746962622881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
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 | 32 | | -0.006761 |
| 3 2 | 1 1 | 17 | | -0.006761 |
| 6 7 | 1 1 | 70 | | 0.006930 |
| 6 7 | 5 1 | 74 | | 0.003451 |
| 7 6 | 1 1 | 55 | | 0.006930 |
| 7 6 | 5 1 | 59 | | 0.003451 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.794882 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.588065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.003194
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0574 %
Double Excitation Contribution : 99.9426 %
||T1||/||T2|| : 0.0240
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 | 32 | | -0.013090 |
| 3 2 | 1 1 | 17 | | -0.013090 |
| 6 7 | 1 1 | 70 | | -0.007777 |
| 7 6 | 1 1 | 55 | | -0.007777 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.580835 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.785588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.004791
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1792 %
Double Excitation Contribution : 99.8208 %
||T1||/||T2|| : 0.0424
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 | 32 | | 0.026478 |
| 3 2 | 1 1 | 17 | | -0.026478 |
| 6 7 | 1 1 | 70 | | 0.012964 |
| 7 6 | 1 1 | 55 | | -0.012964 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.475085 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.475085 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494078 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.008467
Printed all double excitations greater than 0.199821
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= 0.475002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110515 3.007275
2 0.500872 13.629431
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= 0.500872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109782 2.987317
2 0.499020 13.579024
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= 0.499020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109835 2.988754
2 0.499154 13.582666
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= 0.499154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109831 2.988650
2 0.499144 13.582401
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.831871014612403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007088 |
| 3 2 | 1 1 | 17 | | -0.007088 |
| 6 7 | 1 1 | 70 | | 0.007194 |
| 6 7 | 5 1 | 74 | | 0.003450 |
| 7 6 | 1 1 | 55 | | 0.007194 |
| 7 6 | 5 1 | 59 | | 0.003450 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.791181 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.592698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.003298
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0728 %
Double Excitation Contribution : 99.9272 %
||T1||/||T2|| : 0.0270
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 | 32 | | -0.014931 |
| 3 2 | 1 1 | 17 | | -0.014931 |
| 6 7 | 1 1 | 70 | | -0.009046 |
| 7 6 | 1 1 | 55 | | -0.009046 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.583381 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.780197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.005398
Printed all double excitations greater than 0.199927
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120024 3.266006
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119777 3.259308
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119783 3.259471
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.211231734595941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0290 %
Double Excitation Contribution : 99.9710 %
||T1||/||T2|| : 0.0170
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 | 32 | | -0.007414 |
| 3 2 | 1 1 | 17 | | -0.007414 |
| 6 7 | 1 1 | 70 | | 0.007469 |
| 6 7 | 5 1 | 74 | | 0.003453 |
| 7 6 | 1 1 | 55 | | 0.007469 |
| 7 6 | 5 1 | 59 | | 0.003453 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.787893 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.596756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.003406
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.827207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0945846019 2.5737779433
2 0.3843305682 10.4581667555
3 0.7801496610 21.2289521663
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.236430476546957
@@ 4 2 -198.946684510250691
@@ 4 3 -198.550865417487046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0969 %
Double Excitation Contribution (+/-): 0.0722 % / 99.8310 %
||T1||/||T2|| : 0.0311
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 | 32 | | 0.012484 |
| 3 2 | 1 1 | 17 | | -0.012485 |
| 6 7 | 1 1 | 70 | | -0.013902 |
| 6 7 | 5 1 | 74 | | -0.007130 |
| 7 6 | 1 1 | 55 | | 0.013903 |
| 7 6 | 5 1 | 59 | | 0.007130 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.827554 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.539606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.006225
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1581 %
Double Excitation Contribution (+/-): 0.0876 % / 99.7543 %
||T1||/||T2|| : 0.0398
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 | 32 | | 0.021910 |
| 3 2 | 1 1 | 17 | | -0.021911 |
| 6 7 | 1 1 | 70 | | 0.010860 |
| 7 6 | 1 1 | 55 | | -0.010857 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.532789 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.819604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.007953
Printed all double excitations greater than 0.199842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution (+/-): 32.1516 % / 67.8179 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 38 | | 0.004670 |
| 3 2 | 7 1 | 23 | | 0.004670 |
| 6 7 | 1 1 | 70 | | -0.009208 |
| 6 7 | 7 1 | 76 | | 0.003580 |
| 7 6 | 1 1 | 55 | | -0.009258 |
| 7 6 | 7 1 | 61 | | 0.003582 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.391139 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.382405 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.391127 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383441 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.402679 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.003489
Printed all double excitations greater than 0.199970
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= 0.780150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096240 2.618818
2 0.388875 10.581816
3 0.781952 21.278009
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= 0.781952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096177 2.617121
2 0.388704 10.577173
3 0.781884 21.276157
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.549130678361706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0981 %
Double Excitation Contribution (+/-): 0.0719 % / 99.8300 %
||T1||/||T2|| : 0.0313
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 | 32 | | 0.012602 |
| 3 2 | 1 1 | 17 | | -0.012602 |
| 6 7 | 1 1 | 70 | | -0.014014 |
| 6 7 | 5 1 | 74 | | -0.007126 |
| 7 6 | 1 1 | 55 | | 0.014014 |
| 7 6 | 5 1 | 59 | | 0.007126 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.826267 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.541498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.006264
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1649 %
Double Excitation Contribution (+/-): 0.0876 % / 99.7475 %
||T1||/||T2|| : 0.0406
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 | 32 | | 0.022422 |
| 3 2 | 1 1 | 17 | | -0.022422 |
| 6 7 | 1 1 | 70 | | 0.011240 |
| 7 6 | 1 1 | 55 | | -0.011240 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.534304 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.818006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.008121
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0321 %
Double Excitation Contribution (+/-): 32.0678 % / 67.9001 %
||T1||/||T2|| : 0.0179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 38 | | 0.004674 |
| 3 2 | 7 1 | 23 | | 0.004673 |
| 6 7 | 1 1 | 70 | | -0.009541 |
| 6 7 | 7 1 | 76 | | 0.003585 |
| 7 6 | 1 1 | 55 | | -0.009583 |
| 7 6 | 7 1 | 61 | | 0.003586 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.390586 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.382724 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.390565 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383932 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.402880 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.003581
Printed all double excitations greater than 0.199968
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= 0.388704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108458 2.951301
2 0.420442 11.440801
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= 0.420442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107557 2.926765
2 0.418225 11.380468
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= 0.418225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107620 2.928487
2 0.418381 11.384723
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= 0.418381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107615 2.928366
2 0.418370 11.384421
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.912645298874821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1062 %
Double Excitation Contribution (+/-): 0.0704 % / 99.8235 %
||T1||/||T2|| : 0.0326
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 | 32 | | 0.013354 |
| 3 2 | 1 1 | 17 | | -0.013354 |
| 6 7 | 1 1 | 70 | | -0.014695 |
| 6 7 | 5 1 | 74 | | -0.007099 |
| 7 6 | 1 1 | 55 | | 0.014695 |
| 7 6 | 5 1 | 59 | | 0.007099 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.818321 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.552951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.006516
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2153 %
Double Excitation Contribution (+/-): 0.0880 % / 99.6968 %
||T1||/||T2|| : 0.0464
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 | 32 | | 0.025925 |
| 3 2 | 1 1 | 17 | | -0.025925 |
| 6 7 | 1 1 | 70 | | 0.013808 |
| 7 6 | 1 1 | 55 | | -0.013808 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.543166 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.807896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.009279
Printed all double excitations greater than 0.199785
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115899 3.153767
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115692 3.148140
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115697 3.148281
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.215317883093974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1115 %
Double Excitation Contribution (+/-): 0.0695 % / 99.8190 %
||T1||/||T2|| : 0.0334
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 | 32 | | 0.013837 |
| 3 2 | 1 1 | 17 | | -0.013837 |
| 6 7 | 1 1 | 70 | | -0.015126 |
| 6 7 | 5 1 | 74 | | -0.007089 |
| 7 6 | 1 1 | 55 | | 0.015126 |
| 7 6 | 5 1 | 59 | | 0.007089 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.813774 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.559333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.006679
Printed all double excitations greater than 0.199888
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.769199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4041135844 10.9964900089
2 0.4684071853 12.7460078851
3 0.5530798213 15.0500675152
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.926901494094949
@@ 5 2 -198.862607893201641
@@ 5 3 -198.777935257208185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9278 %
Double Excitation Contribution : 15.0722 %
||T1||/||T2|| : 2.3738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.884288 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.080216 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.231187 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.231187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.184313
Printed all double excitations greater than 0.077646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0583 %
Double Excitation Contribution : 99.9417 %
||T1||/||T2|| : 0.0242
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 | 114 | | -0.012730 |
| 3 7 | 1 1 | 129 | | 0.012730 |
| 6 2 | 1 1 | 57 | | -0.008550 |
| 7 3 | 1 1 | 72 | | 0.008550 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.690379 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.690379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.004829
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3100 %
Double Excitation Contribution : 88.6900 %
||T1||/||T2|| : 0.3571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.105673 |
| 5 1 | 1 2 | 29 | | 0.308302 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.636184 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.636184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.067261
Printed all double excitations greater than 0.188351
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411219 11.189825
2 0.486460 13.237249
3 0.568032 15.456941
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410780 11.177898
2 0.485312 13.206003
3 0.567078 15.430980
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410806 11.178592
2 0.485386 13.208027
3 0.567140 15.432652
Converged root to diff. -0.000061 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.763875528370335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8584 %
Double Excitation Contribution : 14.1416 %
||T1||/||T2|| : 2.4640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.886158 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.083041 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.219267 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.219267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.185320
Printed all double excitations greater than 0.075211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0696 %
Double Excitation Contribution : 99.9304 %
||T1||/||T2|| : 0.0264
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 | 114 | | -0.014205 |
| 3 7 | 1 1 | 129 | | 0.014205 |
| 6 2 | 1 1 | 57 | | -0.009317 |
| 7 3 | 1 1 | 72 | | 0.009317 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688990 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.005276
Printed all double excitations greater than 0.199930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1092 %
Double Excitation Contribution : 89.8908 %
||T1||/||T2|| : 0.3354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.109234 |
| 5 1 | 1 2 | 29 | | 0.287236 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.639602 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.639602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.063590
Printed all double excitations greater than 0.189622
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= 0.485386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413128 11.241780
2 0.491498 13.374333
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= 0.491498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412960 11.237204
2 0.491054 13.362249
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= 0.491054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412971 11.237500
2 0.491086 13.363138
Converged root to diff. -0.000033 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.839928788368127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1463 %
Double Excitation Contribution : 13.8537 %
||T1||/||T2|| : 2.4936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.886654 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.075085 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.083938 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.215424 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.215424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.185630
Printed all double excitations greater than 0.074441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0738 %
Double Excitation Contribution : 99.9262 %
||T1||/||T2|| : 0.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.014715 |
| 3 7 | 1 1 | 129 | | 0.014715 |
| 6 2 | 1 1 | 57 | | -0.009586 |
| 7 3 | 1 1 | 72 | | 0.009586 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688514 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.005432
Printed all double excitations greater than 0.199926
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415031 11.293581
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414979 11.292146
Converged root to diff. 0.000053 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.916036335088961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4115 %
Double Excitation Contribution : 13.5885 %
||T1||/||T2|| : 2.5217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.887072 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.075940 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.084752 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.211819 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.211819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.185916
Printed all double excitations greater than 0.073725
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.256449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0646472429 1.7591409645
2 0.1238768072 3.3708593951
3 0.1249760624 3.4007716513
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.266367835575949
@@ 5 2 -199.207138271282389
@@ 5 3 -199.206039016061055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4449 %
Double Excitation Contribution (+/-): 0.1108 % / 0.4444 %
||T1||/||T2|| : 13.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.987712 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003131 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008696 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007797 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010496 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008530 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004871 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005674 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005872 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007945 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003006 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010408 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009785 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004703 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003171 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004524 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004524 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006742 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010276 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011807 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005294 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004769 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005208 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003652 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003695 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007945 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006384 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003171 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003637 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003695 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003578 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003281 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003021 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003168 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003503 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004421 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003168 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003503 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004421 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003939 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006921 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003096 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004010 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003939 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006921 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003096 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005374 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003475 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004445 |
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003040 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003141 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003907 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.002998 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003344 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005374 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003475 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004445 |
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003040 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003141 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003907 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.002998 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003344 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003601 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003331 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004387 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005736 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003955 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004967 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003784 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004831 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003476 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003144 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003923 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003717 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006972 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004387 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005736 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003955 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004967 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003784 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004831 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003476 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003144 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003717 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006972 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003923 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007655 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003357 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004672 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003572 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009139 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003975 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003447 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003178 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013832 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003792 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003953 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007655 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003357 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004672 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003572 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009139 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003975 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003447 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003178 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013832 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003792 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.002980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1219 %
Double Excitation Contribution (+/-): 0.0679 % / 99.8102 %
||T1||/||T2|| : 0.0349
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 | 114 | | -0.017898 |
| 3 7 | 1 1 | 129 | | 0.017898 |
| 6 2 | 1 1 | 57 | | 0.012370 |
| 7 3 | 1 1 | 72 | | -0.012370 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698613 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.006983
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 3.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6916 %
Double Excitation Contribution (+/-): 0.0675 % / 99.2408 %
||T1||/||T2|| : 0.0835
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 | 114 | | -0.017161 |
| 3 7 | 1 1 | 129 | | -0.017161 |
| 5 1 | 1 2 | 29 | | -0.074767 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696592 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.016633
Printed all double excitations greater than 0.199307
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064797 1.763219
2 0.127054 3.457311
3 0.128143 3.486937
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064795 1.763149
2 0.126979 3.455287
3 0.128068 3.484919
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.202946644428067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4496 %
Double Excitation Contribution (+/-): 0.1105 % / 0.4398 %
||T1||/||T2|| : 13.4424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.987725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003129 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008674 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007777 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010477 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008520 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004864 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005671 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005870 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007943 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003005 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010388 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009773 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004695 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003172 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004510 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004510 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006733 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010251 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011794 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005289 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004766 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005206 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003650 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003700 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007943 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006369 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003162 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003632 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003700 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003572 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003277 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003018 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003148 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003492 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004409 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003148 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003492 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004409 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003940 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006908 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003092 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004015 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003940 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006908 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003092 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005381 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003464 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004446 |
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003047 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003137 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003912 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003000 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003345 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005381 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003464 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004446 |
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003047 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003137 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003912 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003000 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003345 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003603 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003336 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004368 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005734 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003945 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004974 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003778 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004838 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003472 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003143 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003917 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003714 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006956 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004368 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005734 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003945 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004974 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003778 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004838 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003472 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003143 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003714 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006956 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003917 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007638 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003355 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004661 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003565 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009118 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003974 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003438 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003172 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013152 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003717 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003949 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007638 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003355 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004661 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003565 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009118 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003974 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003438 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003172 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013152 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003717 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1246 %
Double Excitation Contribution (+/-): 0.0675 % / 99.8079 %
||T1||/||T2|| : 0.0353
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 | 114 | | -0.018160 |
| 3 7 | 1 1 | 129 | | 0.018160 |
| 6 2 | 1 1 | 57 | | 0.012510 |
| 7 3 | 1 1 | 72 | | -0.012510 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698573 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.007059
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 3.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6455 %
Double Excitation Contribution (+/-): 0.0672 % / 99.2874 %
||T1||/||T2|| : 0.0806
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 | 114 | | -0.017462 |
| 3 7 | 1 1 | 129 | | -0.017462 |
| 5 1 | 1 2 | 29 | | -0.071470 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696723 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.016068
Printed all double excitations greater than 0.199354
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= 0.126979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064795 1.763174
2 0.127007 3.456031
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.204008282084487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4496 %
Double Excitation Contribution (+/-): 0.1105 % / 0.4398 %
||T1||/||T2|| : 13.4424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.987725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003129 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008674 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007777 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010477 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008520 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004864 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005671 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005870 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007943 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003005 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010388 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009773 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004695 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003172 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004510 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004510 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006733 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010251 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011794 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005289 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004766 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005206 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003650 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003700 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007943 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006369 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003162 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003632 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003700 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003572 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003277 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003018 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003148 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003492 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004409 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003148 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003492 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004409 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003940 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006908 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003092 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004015 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003940 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006908 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003092 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005381 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003464 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004446 |
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003047 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003137 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003912 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003000 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003345 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005381 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003464 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004446 |
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003047 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003137 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003912 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003000 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003345 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003603 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003336 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004368 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005734 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003945 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004974 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003778 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004838 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003472 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003143 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003917 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003714 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006956 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004368 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005734 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003945 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004974 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003778 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004838 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003472 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003143 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003714 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006956 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003917 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007638 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003355 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004661 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003565 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009118 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003974 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003438 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003172 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013152 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003717 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003949 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007638 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003355 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004661 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003565 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009118 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003974 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003438 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003172 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013152 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003717 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1246 %
Double Excitation Contribution (+/-): 0.0675 % / 99.8079 %
||T1||/||T2|| : 0.0353
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 | 114 | | -0.018160 |
| 3 7 | 1 1 | 129 | | 0.018160 |
| 6 2 | 1 1 | 57 | | 0.012510 |
| 7 3 | 1 1 | 72 | | -0.012510 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698573 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.007059
Printed all double excitations greater than 0.199875
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.064795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064861 1.764949
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.266154406541233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4502 %
Double Excitation Contribution (+/-): 0.1104 % / 0.4394 %
||T1||/||T2|| : 13.4492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.987725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003129 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008667 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007770 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010471 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008517 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004861 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005670 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005869 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007938 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003005 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010379 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009768 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004692 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003171 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004504 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004504 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006729 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010243 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011789 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005287 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004764 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005205 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003649 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003700 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007938 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006359 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003157 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003630 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003700 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003569 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003274 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003015 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003140 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003488 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004403 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003140 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003488 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004403 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003939 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006907 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003092 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004017 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003939 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006907 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003092 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005379 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003460 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004446 |
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003050 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003136 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003914 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003001 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003346 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005379 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003460 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004446 |
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003050 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003136 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003914 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003001 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003346 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003603 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003337 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004361 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005733 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003941 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004976 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003776 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004840 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003470 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003142 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003917 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003710 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006952 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004361 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005733 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003941 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004976 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003776 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004840 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003470 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003142 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003710 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006952 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003917 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007629 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003354 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004658 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003564 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009106 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003974 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003435 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003171 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013130 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003706 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003946 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007629 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003354 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004658 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003564 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009106 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003974 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003435 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003171 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013130 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003706 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002966
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.714790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0654788519 1.7817701954
2 0.4466619088 12.1542888135
3 0.7117428621 19.3675084787
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.265536226617883
@@ 6 2 -198.884353169625911
@@ 6 3 -198.619272216393568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1142 %
Double Excitation Contribution : 34.8858 %
||T1||/||T2|| : 1.3662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.802118 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.566936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.161387
Printed all double excitations greater than 0.118128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0779 %
Double Excitation Contribution : 69.9221 %
||T1||/||T2|| : 0.6559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.531888 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.791896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.109687
Printed all double excitations greater than 0.167239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6302 %
Double Excitation Contribution : 11.3698 %
||T1||/||T2|| : 2.7920
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 | 82 | | 0.916579 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.215412 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.126463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.188287
Printed all double excitations greater than 0.067438
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065512 1.782668
2 0.446766 12.157120
3 0.711747 19.367623
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.619267998812859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1269 %
Double Excitation Contribution : 34.8731 %
||T1||/||T2|| : 1.3666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.802197 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.566822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.161403
Printed all double excitations greater than 0.118107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0702 %
Double Excitation Contribution : 69.9298 %
||T1||/||T2|| : 0.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.531810 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.791934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.109673
Printed all double excitations greater than 0.167248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6351 %
Double Excitation Contribution : 11.3649 %
||T1||/||T2|| : 2.7927
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 | 82 | | 0.916610 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.215347 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.126452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.188292
Printed all double excitations greater than 0.067424
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= 0.446766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068148 1.854404
2 0.455202 12.386668
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= 0.455202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068067 1.852203
2 0.454957 12.380008
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= 0.454957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068070 1.852266
2 0.454964 12.380207
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.876050844722982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.1175 %
Double Excitation Contribution : 33.8825 %
||T1||/||T2|| : 1.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.808330 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.558153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.162625
Printed all double excitations greater than 0.116417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5024 %
Double Excitation Contribution : 70.4976 %
||T1||/||T2|| : 0.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.525777 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.794519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.108632
Printed all double excitations greater than 0.167926
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071380 1.942351
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.071380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071354 1.941646
Converged root to diff. 0.000026 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.259660908637841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.3076 %
Double Excitation Contribution : 32.6924 %
||T1||/||T2|| : 1.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.815630 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.547557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.164082
Printed all double excitations greater than 0.114354
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.694973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0629859073 1.7139337230
2 0.3567520233 9.7077163736
3 0.6914555848 18.8154635811
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.268029171185617
@@ 6 2 -198.974263055174333
@@ 6 3 -198.639559493707623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7382 %
Double Excitation Contribution (+/-): 0.1100 % / 9.1518 %
||T1||/||T2|| : 3.1300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.945355 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.288928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.190513
Printed all double excitations greater than 0.060867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1067 %
Double Excitation Contribution (+/-): 1.6671 % / 43.2261 %
||T1||/||T2|| : 1.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.711804 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.625292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.148468
Printed all double excitations greater than 0.134005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2435 %
Double Excitation Contribution (+/-): 0.5231 % / 3.2334 %
||T1||/||T2|| : 5.0617
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 | 82 | | 0.932500 |
| 5 2 | 2 1 | 32 | | 0.276419 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.056911 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100622 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045780 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.086680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038763
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.691456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063013 1.714662
2 0.356886 9.711367
3 0.691458 18.815525
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.639557241902992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7447 %
Double Excitation Contribution (+/-): 0.1100 % / 9.1453 %
||T1||/||T2|| : 3.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.945390 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.288814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.190520
Printed all double excitations greater than 0.060845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0938 %
Double Excitation Contribution (+/-): 1.6676 % / 43.2387 %
||T1||/||T2|| : 1.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.711694 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.625378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.148450
Printed all double excitations greater than 0.134024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2452 %
Double Excitation Contribution (+/-): 0.5227 % / 3.2321 %
||T1||/||T2|| : 5.0629
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 | 82 | | 0.932521 |
| 5 2 | 2 1 | 32 | | 0.276381 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.056903 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100589 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045759 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.086667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038755
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= 0.356886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065638 1.786096
2 0.368319 10.022471
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= 0.368319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065554 1.783807
2 0.367968 10.012924
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= 0.367968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065555 1.783852
2 0.367979 10.013206
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.963036534142987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2627 %
Double Excitation Contribution (+/-): 0.1098 % / 8.6276 %
||T1||/||T2|| : 3.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.948154 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.279948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1288 %
Double Excitation Contribution (+/-): 1.6886 % / 44.1827 %
||T1||/||T2|| : 1.0863
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 | 83 | | -0.151353 |
| 5 2 | 1 1 | 31 | | 0.702940 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.631627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.147144
Printed all double excitations greater than 0.135457
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067604 1.839610
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067603 1.839583
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 -199.263411633646172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6339 %
Double Excitation Contribution (+/-): 0.1097 % / 8.2563 %
||T1||/||T2|| : 3.3095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.950125 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.273411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.191451
Printed all double excitations greater than 0.057848
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.714790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0654788519 1.7817701954
2 0.4466619088 12.1542888135
3 0.7117428621 19.3675084787
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.265536226617911
@@ 7 2 -198.884353169625911
@@ 7 3 -198.619272216393568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1142 %
Double Excitation Contribution : 34.8858 %
||T1||/||T2|| : 1.3662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.802118 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.566936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.161387
Printed all double excitations greater than 0.118128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0779 %
Double Excitation Contribution : 69.9221 %
||T1||/||T2|| : 0.6559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.531888 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.791896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.109687
Printed all double excitations greater than 0.167239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6302 %
Double Excitation Contribution : 11.3698 %
||T1||/||T2|| : 2.7920
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 | 90 | | 0.916579 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.215412 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.126463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.188287
Printed all double excitations greater than 0.067438
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065512 1.782668
2 0.446766 12.157120
3 0.711747 19.367623
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.619267998812859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1269 %
Double Excitation Contribution : 34.8731 %
||T1||/||T2|| : 1.3666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.802197 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.566822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.161403
Printed all double excitations greater than 0.118107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0702 %
Double Excitation Contribution : 69.9298 %
||T1||/||T2|| : 0.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.531810 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.791934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.109673
Printed all double excitations greater than 0.167248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6351 %
Double Excitation Contribution : 11.3649 %
||T1||/||T2|| : 2.7927
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 | 90 | | 0.916610 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.215347 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.126452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.188292
Printed all double excitations greater than 0.067424
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= 0.446766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068148 1.854404
2 0.455202 12.386668
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= 0.455202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068067 1.852203
2 0.454957 12.380008
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= 0.454957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068070 1.852266
2 0.454964 12.380207
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.876050844723011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.1175 %
Double Excitation Contribution : 33.8825 %
||T1||/||T2|| : 1.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.808330 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.558153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.162625
Printed all double excitations greater than 0.116417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5024 %
Double Excitation Contribution : 70.4976 %
||T1||/||T2|| : 0.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.525777 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.794519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.108632
Printed all double excitations greater than 0.167926
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071380 1.942351
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.071380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071354 1.941646
Converged root to diff. 0.000026 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.259660908637869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.3076 %
Double Excitation Contribution : 32.6924 %
||T1||/||T2|| : 1.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.815630 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.547557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.164082
Printed all double excitations greater than 0.114354
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.694973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0629859073 1.7139337230
2 0.3567520233 9.7077163736
3 0.6914555848 18.8154635811
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.268029171185646
@@ 7 2 -198.974263055174333
@@ 7 3 -198.639559493707623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7382 %
Double Excitation Contribution (+/-): 0.1100 % / 9.1518 %
||T1||/||T2|| : 3.1300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.945355 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.288928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.190513
Printed all double excitations greater than 0.060867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1067 %
Double Excitation Contribution (+/-): 1.6671 % / 43.2261 %
||T1||/||T2|| : 1.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.711804 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.625292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.148468
Printed all double excitations greater than 0.134005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2435 %
Double Excitation Contribution (+/-): 0.5231 % / 3.2334 %
||T1||/||T2|| : 5.0617
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 | 90 | | 0.932500 |
| 5 3 | 2 1 | 40 | | 0.276419 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.056911 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100622 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045780 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.086680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038763
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.691456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063013 1.714662
2 0.356886 9.711367
3 0.691458 18.815525
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.639557241902992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7447 %
Double Excitation Contribution (+/-): 0.1100 % / 9.1453 %
||T1||/||T2|| : 3.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.945390 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.288814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.190520
Printed all double excitations greater than 0.060845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0938 %
Double Excitation Contribution (+/-): 1.6676 % / 43.2387 %
||T1||/||T2|| : 1.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.711694 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.625378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.148450
Printed all double excitations greater than 0.134024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2452 %
Double Excitation Contribution (+/-): 0.5227 % / 3.2321 %
||T1||/||T2|| : 5.0629
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 | 90 | | 0.932521 |
| 5 3 | 2 1 | 40 | | 0.276381 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.056903 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100589 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045759 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.086667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038755
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= 0.356886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065638 1.786096
2 0.368319 10.022471
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= 0.368319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065554 1.783807
2 0.367968 10.012924
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= 0.367968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065555 1.783852
2 0.367979 10.013206
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.963036534142987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2627 %
Double Excitation Contribution (+/-): 0.1098 % / 8.6276 %
||T1||/||T2|| : 3.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.948154 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.279948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1288 %
Double Excitation Contribution (+/-): 1.6886 % / 44.1827 %
||T1||/||T2|| : 1.0863
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 | 91 | | -0.151353 |
| 5 3 | 1 1 | 39 | | 0.702940 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.631627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.147144
Printed all double excitations greater than 0.135457
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067604 1.839610
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067603 1.839583
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 -199.263411633646200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6339 %
Double Excitation Contribution (+/-): 0.1097 % / 8.2563 %
||T1||/||T2|| : 3.3095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.950125 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.273411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.191451
Printed all double excitations greater than 0.057848
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.809712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1069698365 2.9107973194
2 0.4646315969 12.6432689000
3 0.7874287393 21.4270259625
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.224045241988591
@@ 8 2 -198.866383481547842
@@ 8 3 -198.543586339192217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.008228 |
| 3 6 | 1 1 | 55 | | -0.008228 |
| 6 3 | 1 1 | 32 | | -0.005861 |
| 7 2 | 1 1 | 17 | | 0.005861 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699351 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.003292
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0560 %
Double Excitation Contribution : 99.9440 %
||T1||/||T2|| : 0.0237
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 | 70 | | 0.012415 |
| 3 6 | 1 1 | 55 | | 0.012415 |
| 6 3 | 1 1 | 32 | | 0.008379 |
| 7 2 | 1 1 | 17 | | 0.008379 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690687 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.004733
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8879 %
Double Excitation Contribution : 99.1121 %
||T1||/||T2|| : 0.0947
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 | 70 | | -0.064489 |
| 3 6 | 1 1 | 55 | | -0.064555 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.389672 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.559956 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.389643 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.560005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.018846
Printed all double excitations greater than 0.199110
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= 0.787429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107677 2.930039
2 0.466725 12.700247
3 0.788339 21.451791
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= 0.788339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107648 2.929258
2 0.466640 12.697922
3 0.788302 21.450783
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.542713278718765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0273 %
Double Excitation Contribution : 99.9727 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.008266 |
| 3 6 | 1 1 | 55 | | -0.008266 |
| 6 3 | 1 1 | 32 | | -0.005888 |
| 7 2 | 1 1 | 17 | | 0.005888 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699345 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.003304
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0572 %
Double Excitation Contribution : 99.9428 %
||T1||/||T2|| : 0.0239
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 | 70 | | 0.012590 |
| 3 6 | 1 1 | 55 | | 0.012589 |
| 6 3 | 1 1 | 32 | | 0.008469 |
| 7 2 | 1 1 | 17 | | 0.008469 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690517 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.004785
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9791 %
Double Excitation Contribution : 99.0209 %
||T1||/||T2|| : 0.0994
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 | 70 | | -0.067810 |
| 3 6 | 1 1 | 55 | | -0.067799 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.390318 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.559054 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.390329 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.559034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.019790
Printed all double excitations greater than 0.199019
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= 0.466640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117062 3.185417
2 0.492847 13.411055
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= 0.492847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116346 3.165939
2 0.490955 13.359577
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= 0.490955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116398 3.167353
2 0.491093 13.363328
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= 0.491093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116394 3.167250
2 0.491083 13.363052
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.839931924188818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0292 %
Double Excitation Contribution : 99.9708 %
||T1||/||T2|| : 0.0171
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 | 70 | | 0.008683 |
| 3 6 | 1 1 | 55 | | -0.008683 |
| 6 3 | 1 1 | 32 | | -0.006084 |
| 7 2 | 1 1 | 17 | | 0.006084 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699221 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.003418
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0738 %
Double Excitation Contribution : 99.9262 %
||T1||/||T2|| : 0.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.014720 |
| 3 6 | 1 1 | 55 | | 0.014720 |
| 6 3 | 1 1 | 32 | | 0.009584 |
| 7 2 | 1 1 | 17 | | 0.009584 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688514 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.005433
Printed all double excitations greater than 0.199926
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125907 3.426103
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125683 3.420006
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125688 3.420150
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.205326883781510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0312 %
Double Excitation Contribution : 99.9688 %
||T1||/||T2|| : 0.0177
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 | 70 | | 0.009090 |
| 3 6 | 1 1 | 55 | | -0.009090 |
| 6 3 | 1 1 | 32 | | -0.006297 |
| 7 2 | 1 1 | 17 | | 0.006297 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699112 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.003535
Printed all double excitations greater than 0.199969
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.792216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1089191995 2.9638421859
2 0.3750148042 10.2046719220
3 0.7696068624 20.9420680229
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.222095878953269
@@ 8 2 -198.956000274254905
@@ 8 3 -198.561408216090257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1089 %
Double Excitation Contribution (+/-): 0.0700 % / 99.8211 %
||T1||/||T2|| : 0.0330
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 | 70 | | -0.016532 |
| 3 6 | 1 1 | 55 | | -0.016532 |
| 6 3 | 1 1 | 32 | | 0.011690 |
| 7 2 | 1 1 | 17 | | 0.011690 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698829 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.006600
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1494 %
Double Excitation Contribution (+/-): 0.0896 % / 99.7610 %
||T1||/||T2|| : 0.0387
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 | 70 | | -0.019065 |
| 3 6 | 1 1 | 55 | | 0.019065 |
| 6 3 | 1 1 | 32 | | -0.013677 |
| 7 2 | 1 1 | 17 | | 0.013677 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690660 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.007730
Printed all double excitations greater than 0.199851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7193 %
Double Excitation Contribution (+/-): 1.2117 % / 95.0691 %
||T1||/||T2|| : 0.1965
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 | 70 | | -0.130751 |
| 3 6 | 1 1 | 55 | | -0.130755 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.383060 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.546139 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.383061 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.546142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.038571
Printed all double excitations greater than 0.196246
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= 0.769607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109628 2.983138
2 0.377225 10.264809
3 0.770523 20.967009
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= 0.770523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109600 2.982363
2 0.377136 10.262382
3 0.770488 20.966043
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.560527153802894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1096 %
Double Excitation Contribution (+/-): 0.0699 % / 99.8205 %
||T1||/||T2|| : 0.0331
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 | 70 | | -0.016601 |
| 3 6 | 1 1 | 55 | | -0.016601 |
| 6 3 | 1 1 | 32 | | 0.011733 |
| 7 2 | 1 1 | 17 | | 0.011733 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698822 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.006621
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1526 %
Double Excitation Contribution (+/-): 0.0897 % / 99.7577 %
||T1||/||T2|| : 0.0391
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 | 70 | | -0.019343 |
| 3 6 | 1 1 | 55 | | 0.019343 |
| 6 3 | 1 1 | 32 | | -0.013834 |
| 7 2 | 1 1 | 17 | | 0.013834 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690479 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.007813
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0507 %
Double Excitation Contribution (+/-): 1.2033 % / 94.7461 %
||T1||/||T2|| : 0.2055
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 | 70 | | -0.136522 |
| 3 6 | 1 1 | 55 | | -0.136522 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.383118 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.544584 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.383117 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.544586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.040253
Printed all double excitations greater than 0.195907
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= 0.377136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120808 3.287353
2 0.409550 11.144413
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= 0.409550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119957 3.264183
2 0.407241 11.081593
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= 0.407241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120018 3.265867
2 0.407407 11.086111
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= 0.407407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120014 3.265748
2 0.407395 11.085784
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.923620004951260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1189 %
Double Excitation Contribution (+/-): 0.0683 % / 99.8128 %
||T1||/||T2|| : 0.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.017589 |
| 3 6 | 1 1 | 55 | | -0.017589 |
| 6 3 | 1 1 | 32 | | 0.012214 |
| 7 2 | 1 1 | 17 | | 0.012214 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698662 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.006895
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2031 %
Double Excitation Contribution (+/-): 0.0900 % / 99.7069 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.023283 |
| 3 6 | 1 1 | 55 | | 0.023283 |
| 6 3 | 1 1 | 32 | | -0.016042 |
| 7 2 | 1 1 | 17 | | 0.016042 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687966 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.009013
Printed all double excitations greater than 0.199797
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127170 3.460481
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127002 3.455912
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127006 3.456019
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.204008699174636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1247 %
Double Excitation Contribution (+/-): 0.0675 % / 99.8078 %
||T1||/||T2|| : 0.0353
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 | 70 | | -0.018171 |
| 3 6 | 1 1 | 55 | | -0.018171 |
| 6 3 | 1 1 | 32 | | 0.012513 |
| 7 2 | 1 1 | 17 | | 0.012513 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698571 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.007062
Printed all double excitations greater than 0.199875
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6760039984
Total MP2 energy: -199.2969236940
Total CC2 energy: -199.3152693928
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8003151 | 21.77768 | 175648.857 | 89.27 |
| ^1Ag | 2 | 0.8109614 | 22.06738 | 177985.443 | 85.12 |
| ^1Ag | 3 | 0.8413332 | 22.89384 | 184651.298 | 85.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7693662 | 20.93552 | 168856.363 | 96.56 |
| ^3Ag | 2 | 0.7898843 | 21.49385 | 173359.569 | 95.58 |
| ^3Ag | 3 | 0.8137457 | 22.14315 | 178596.536 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0700827 | 1.90705 | 15381.366 | 91.58 |
| ^1B3u | 2 | 0.6998656 | 19.04431 | 153602.738 | 86.71 |
| ^1B3u | 3 | 0.7437908 | 20.23958 | 163243.209 | 92.87 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0382811 | 1.04168 | 8401.736 | 97.92 |
| ^3B3u | 2 | 0.6891183 | 18.75186 | 151243.989 | 95.06 |
| ^3B3u | 3 | 0.7248752 | 19.72486 | 159091.722 | 96.29 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0700827 | 1.90705 | 15381.366 | 91.58 |
| ^1B2u | 2 | 0.6998656 | 19.04431 | 153602.738 | 86.71 |
| ^1B2u | 3 | 0.7437908 | 20.23958 | 163243.209 | 92.87 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0382811 | 1.04168 | 8401.736 | 97.92 |
| ^3B2u | 2 | 0.6891183 | 18.75186 | 151243.989 | 95.06 |
| ^3B2u | 3 | 0.7248752 | 19.72486 | 159091.722 | 96.29 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8003161 | 21.77771 | 175649.080 | 88.72 |
| ^1B1g | 2 | 0.8011455 | 21.80028 | 175831.103 | 88.97 |
| ^1B1g | 3 | 0.8890340 | 24.19184 | 195120.399 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7898846 | 21.49385 | 173359.633 | 95.58 |
| ^3B1g | 2 | 0.8010079 | 21.79653 | 175800.902 | 94.93 |
| ^3B1g | 3 | 0.8758764 | 23.83381 | 192232.645 | 96.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4424963 | 12.04094 | 97116.717 | 96.26 |
| ^1B1u | 2 | 0.7633290 | 20.77124 | 167531.349 | 90.42 |
| ^1B1u | 3 | 0.8035209 | 21.86492 | 176352.447 | 88.28 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0678521 | 1.84635 | 14891.814 | 99.51 |
| ^3B1u | 2 | 0.7352314 | 20.00666 | 161364.630 | 96.68 |
| ^3B1u | 3 | 0.7530341 | 20.49110 | 165271.884 | 96.14 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1139195 | 3.09991 | 25002.429 | 90.15 |
| ^1B2g | 2 | 0.6636260 | 18.05818 | 145649.074 | 89.79 |
| ^1B2g | 3 | 0.7746723 | 21.07991 | 170020.923 | 89.62 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0905345 | 2.46357 | 19870.031 | 97.71 |
| ^3B2g | 2 | 0.6529110 | 17.76661 | 143297.403 | 95.92 |
| ^3B2g | 3 | 0.7642980 | 20.79761 | 167744.010 | 95.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1139195 | 3.09991 | 25002.429 | 90.15 |
| ^1B3g | 2 | 0.6636260 | 18.05818 | 145649.074 | 89.79 |
| ^1B3g | 3 | 0.7746723 | 21.07991 | 170020.923 | 89.62 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0905345 | 2.46357 | 19870.031 | 97.71 |
| ^3B3g | 2 | 0.6529110 | 17.76661 | 143297.403 | 95.92 |
| ^3B3g | 3 | 0.7642980 | 20.79761 | 167744.010 | 95.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7633286 | 20.77123 | 167531.256 | 90.42 |
| ^1Au | 2 | 0.7645175 | 20.80358 | 167792.196 | 90.56 |
| ^1Au | 3 | 0.9247172 | 25.16284 | 202951.973 | 90.43 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7530328 | 20.49106 | 165271.588 | 96.14 |
| ^3Au | 2 | 0.7646606 | 20.80747 | 167823.600 | 95.75 |
| ^3Au | 3 | 0.9138174 | 24.86624 | 200559.732 | 95.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5149543079
2 ^1Ag -198.5043080370
3 ^1Ag -198.4739361649
1 ^3Ag -198.5459031862
2 ^3Ag -198.5253850702
3 ^3Ag -198.5015236910
1 ^1B3u -199.2451867318
2 ^1B3u -198.6154038172
3 ^1B3u -198.5714785970
1 ^3B3u -199.2769882653
2 ^3B3u -198.6261510684
3 ^3B3u -198.5903941650
1 ^1B2u -199.2451867318
2 ^1B2u -198.6154038172
3 ^1B2u -198.5714785970
1 ^3B2u -199.2769882653
2 ^3B2u -198.6261510684
3 ^3B2u -198.5903941650
1 ^1B1g -198.5149532898
2 ^1B1g -198.5141239342
3 ^1B1g -198.4262354315
1 ^3B1g -198.5253847766
2 ^3B1g -198.5142615378
3 ^3B1g -198.4393930066
1 ^1B1u -198.8727730696
2 ^1B1u -198.5519403929
3 ^1B1u -198.5117485137
1 ^3B1u -199.2474172949
2 ^3B1u -198.5800380330
3 ^3B1u -198.5622352727
1 ^1B2g -199.2013499427
2 ^1B2g -198.6516433766
3 ^1B2g -198.5405970586
1 ^3B2g -199.2247348698
2 ^3B2g -198.6623583787
3 ^3B2g -198.5509714398
1 ^1B3g -199.2013499427
2 ^1B3g -198.6516433766
3 ^1B3g -198.5405970586
1 ^3B3g -199.2247348699
2 ^3B3g -198.6623583787
3 ^3B3g -198.5509714398
1 ^1Au -198.5519408184
2 ^1Au -198.5507518887
3 ^1Au -198.3905521565
1 ^3Au -198.5622366239
2 ^3Au -198.5506087999
3 ^3Au -198.4014520084
Total SCF energy: -198.6760039984
Total RSTAR energy: -199.3152693928
Total CCSD energy: -199.2950527431
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2496617 | 6.79364 | 54794.400 | 0.10 |
| ^1Ag | 2 | 0.2516082 | 6.84661 | 55221.609 | 0.12 |
| ^1Ag | 3 | 0.5970909 | 16.24767 | 131046.303 | 13.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7894617 | 21.48235 | 173266.811 | 97.63 |
| ^3Ag | 2 | 0.8028452 | 21.84653 | 176204.143 | 97.50 |
| ^3Ag | 3 | 0.8272075 | 22.50946 | 181551.063 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0575229 | 1.56528 | 12624.808 | 84.82 |
| ^1B3u | 2 | 0.6033308 | 16.41747 | 132415.794 | 14.76 |
| ^1B3u | 3 | 0.7565511 | 20.58680 | 166043.762 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0315698 | 0.85906 | 6928.760 | 96.82 |
| ^3B3u | 2 | 0.5313385 | 14.45846 | 116615.318 | 30.03 |
| ^3B3u | 3 | 0.7237507 | 19.69426 | 158844.909 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0575229 | 1.56528 | 12624.808 | 84.82 |
| ^1B2u | 2 | 0.6033308 | 16.41747 | 132415.794 | 14.76 |
| ^1B2u | 3 | 0.7565511 | 20.58680 | 166043.762 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0315698 | 0.85906 | 6928.760 | 96.82 |
| ^3B2u | 2 | 0.5313385 | 14.45846 | 116615.318 | 30.03 |
| ^3B2u | 3 | 0.7237507 | 19.69426 | 158844.909 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2496608 | 6.79362 | 54794.211 | 0.05 |
| ^1B1g | 2 | 0.7357072 | 20.01961 | 161469.066 | 0.86 |
| ^1B1g | 3 | 0.8493781 | 23.11275 | 186416.942 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2470634 | 6.72294 | 54224.144 | 0.19 |
| ^3B1g | 2 | 0.6532529 | 17.77592 | 143372.433 | 1.48 |
| ^3B1g | 3 | 0.8272073 | 22.50946 | 181551.014 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4410270 | 12.00096 | 96794.248 | 92.57 |
| ^1B1u | 2 | 0.7290441 | 19.83830 | 160006.677 | 1.36 |
| ^1B1u | 3 | 0.7691991 | 20.93097 | 168819.680 | 7.44 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0445760 | 1.21297 | 9783.296 | 99.52 |
| ^3B1u | 2 | 0.2555568 | 6.95405 | 56088.233 | 0.22 |
| ^3B1u | 3 | 0.2564493 | 6.97834 | 56284.114 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0896282 | 2.43891 | 19671.123 | 79.53 |
| ^1B2g | 2 | 0.5696721 | 15.50157 | 125028.575 | 20.32 |
| ^1B2g | 3 | 0.7147896 | 19.45041 | 156878.183 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0773252 | 2.10413 | 16970.919 | 95.61 |
| ^3B2g | 2 | 0.4901849 | 13.33861 | 107583.145 | 39.96 |
| ^3B2g | 3 | 0.6949735 | 18.91119 | 152529.048 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0896282 | 2.43891 | 19671.123 | 79.53 |
| ^1B3g | 2 | 0.5696721 | 15.50157 | 125028.575 | 20.32 |
| ^1B3g | 3 | 0.7147896 | 19.45041 | 156878.183 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0773252 | 2.10413 | 16970.919 | 95.61 |
| ^3B3g | 2 | 0.4901849 | 13.33861 | 107583.145 | 39.96 |
| ^3B3g | 3 | 0.6949735 | 18.91119 | 152529.048 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2541876 | 6.91680 | 55787.737 | 0.06 |
| ^1Au | 2 | 0.7290441 | 19.83830 | 160006.677 | 1.36 |
| ^1Au | 3 | 0.8097118 | 22.03338 | 177711.208 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2555569 | 6.95406 | 56088.253 | 0.22 |
| ^3Au | 2 | 0.6450000 | 17.55134 | 141561.136 | 1.66 |
| ^3Au | 3 | 0.7922156 | 21.55728 | 173871.222 | 97.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0453910828
2 ^1Ag -199.0434445778
3 ^1Ag -198.6979618454
1 ^3Ag -198.5055910580
2 ^3Ag -198.4922075866
3 ^3Ag -198.4678452259
1 ^1B3u -199.2375298857
2 ^1B3u -198.6917219872
3 ^1B3u -198.5385016879
1 ^3B3u -199.2634829903
2 ^3B3u -198.7637142545
3 ^3B3u -198.5713020788
1 ^1B2u -199.2375298857
2 ^1B2u -198.6917219872
3 ^1B2u -198.5385016879
1 ^3B2u -199.2634829903
2 ^3B2u -198.7637142545
3 ^3B2u -198.5713020788
1 ^1B1g -199.0453919473
2 ^1B1g -198.5593455381
3 ^1B1g -198.4456746489
1 ^3B1g -199.0479893631
2 ^3B1g -198.6417998646
3 ^3B1g -198.4678454486
1 ^1B1u -198.8540256947
2 ^1B1u -198.5660086746
3 ^1B1u -198.5258536771
1 ^3B1u -199.2504767664
2 ^3B1u -199.0394959481
3 ^3B1u -199.0386034501
1 ^1B2g -199.2054245098
2 ^1B2g -198.7253806318
3 ^1B2g -198.5802631402
1 ^3B2g -199.2177275444
2 ^3B2g -198.8048678637
3 ^3B2g -198.6000792592
1 ^1B3g -199.2054245098
2 ^1B3g -198.7253806318
3 ^1B3g -198.5802631402
1 ^3B3g -199.2177275444
2 ^3B3g -198.8048678637
3 ^3B3g -198.6000792592
1 ^1Au -199.0408651069
2 ^1Au -198.5660086713
3 ^1Au -198.4853408937
1 ^3Au -199.0394958582
2 ^3Au -198.6500527421
3 ^3Au -198.5028371585
Total SCF energy: -198.6760039984
Total RSTAR energy: -199.2950527431
Total CC3 energy: -199.3310150785
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1197848 | 3.25951 | 26289.719 | 0.06 |
| ^1Ag | 2 | 0.1228115 | 3.34187 | 26954.011 | 0.07 |
| ^1Ag | 3 | 0.4796624 | 13.05228 | 105273.727 | 7.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7793188 | 21.20634 | 171040.710 | 56.43 |
| ^3Ag | 2 | 0.7879569 | 21.44140 | 172936.553 | 89.07 |
| ^3Ag | 3 | 0.8005268 | 21.78344 | 175695.329 | 94.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0499018 | 1.35790 | 10952.190 | 76.79 |
| ^1B3u | 2 | 0.4799382 | 13.05978 | 105334.261 | 20.18 |
| ^1B3u | 3 | 0.7508350 | 20.43126 | 164789.224 | 84.59 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0310368 | 0.84455 | 6811.784 | 94.88 |
| ^3B3u | 2 | 0.4021461 | 10.94295 | 88260.864 | 38.38 |
| ^3B3u | 3 | 0.7159576 | 19.48220 | 157134.535 | 94.80 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0499018 | 1.35790 | 10952.190 | 76.79 |
| ^1B2u | 2 | 0.4799382 | 13.05978 | 105334.261 | 20.18 |
| ^1B2u | 3 | 0.7508350 | 20.43126 | 164789.224 | 84.59 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0310368 | 0.84455 | 6811.784 | 94.88 |
| ^3B2u | 2 | 0.4021461 | 10.94295 | 88260.864 | 38.38 |
| ^3B2u | 3 | 0.7159576 | 19.48220 | 157134.535 | 94.80 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1197833 | 3.25947 | 26289.405 | 0.03 |
| ^1B1g | 2 | 0.4991441 | 13.58240 | 109549.458 | 0.07 |
| ^1B1g | 3 | 0.7952681 | 21.64035 | 174541.175 | 0.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1156972 | 3.14828 | 25392.599 | 0.11 |
| ^3B1g | 2 | 0.4183698 | 11.38442 | 91821.552 | 0.22 |
| ^3B1g | 3 | 0.7818844 | 21.27616 | 171603.789 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4149787 | 11.29215 | 91077.306 | 86.41 |
| ^1B1u | 2 | 0.4910863 | 13.36314 | 107780.981 | 0.07 |
| ^1B1u | 3 | 0.5671396 | 15.43265 | 124472.743 | 10.11 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0648607 | 1.76495 | 14235.272 | 99.45 |
| ^3B1u | 2 | 0.1270068 | 3.45603 | 27874.770 | 0.12 |
| ^3B1u | 3 | 0.1280684 | 3.48492 | 28107.772 | 0.65 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0713542 | 1.94165 | 15660.430 | 67.31 |
| ^1B2g | 2 | 0.4549642 | 12.38021 | 99853.107 | 29.50 |
| ^1B2g | 3 | 0.7117471 | 19.36762 | 156210.426 | 88.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0676034 | 1.83958 | 14837.241 | 91.63 |
| ^3B2g | 2 | 0.3679785 | 10.01321 | 80761.955 | 54.13 |
| ^3B2g | 3 | 0.6914578 | 18.81552 | 151757.452 | 96.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0713542 | 1.94165 | 15660.430 | 67.31 |
| ^1B3g | 2 | 0.4549642 | 12.38021 | 99853.107 | 29.50 |
| ^1B3g | 3 | 0.7117471 | 19.36762 | 156210.426 | 88.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0676034 | 1.83958 | 14837.241 | 91.63 |
| ^3B3g | 2 | 0.3679785 | 10.01321 | 80761.955 | 54.13 |
| ^3B3g | 3 | 0.6914578 | 18.81552 | 151757.452 | 96.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1256882 | 3.42015 | 27585.370 | 0.03 |
| ^1Au | 2 | 0.4910832 | 13.36305 | 107780.293 | 0.07 |
| ^1Au | 3 | 0.7883018 | 21.45078 | 173012.245 | 0.98 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1270064 | 3.45602 | 27874.678 | 0.12 |
| ^3Au | 2 | 0.4073951 | 11.08578 | 89412.883 | 0.20 |
| ^3Au | 3 | 0.7704879 | 20.96604 | 169102.552 | 4.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.2112303038
2 ^1Ag -199.2082035646
3 ^1Ag -198.8513526816
1 ^3Ag -198.5516962552
2 ^3Ag -198.5430581572
3 ^3Ag -198.5304882516
1 ^1B3u -199.2811132286
2 ^1B3u -198.8510768678
3 ^1B3u -198.5801801231
1 ^3B3u -199.2999783075
2 ^3B3u -198.9288689877
3 ^3B3u -198.6150574489
1 ^1B2u -199.2811132286
2 ^1B2u -198.8510768678
3 ^1B2u -198.5801801231
1 ^3B2u -199.2999783075
2 ^3B2u -198.9288689877
3 ^3B2u -198.6150574489
1 ^1B1g -199.2112317346
2 ^1B1g -198.8318710146
3 ^1B1g -198.5357469626
1 ^3B1g -199.2153178831
2 ^3B1g -198.9126452989
3 ^3B1g -198.5491306784
1 ^1B1u -198.9160363351
2 ^1B1u -198.8399287884
3 ^1B1u -198.7638755284
1 ^3B1u -199.2661544065
2 ^3B1u -199.2040082821
3 ^3B1u -199.2029466444
1 ^1B2g -199.2596609086
2 ^1B2g -198.8760508447
3 ^1B2g -198.6192679988
1 ^3B2g -199.2634116336
2 ^3B2g -198.9630365341
3 ^3B2g -198.6395572419
1 ^1B3g -199.2596609086
2 ^1B3g -198.8760508447
3 ^1B3g -198.6192679988
1 ^3B3g -199.2634116336
2 ^3B3g -198.9630365341
3 ^3B3g -198.6395572419
1 ^1Au -199.2053268838
2 ^1Au -198.8399319242
3 ^1Au -198.5427132787
1 ^3Au -199.2040086992
2 ^3Au -198.9236200050
3 ^3Au -198.5605271538
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 125898.099 32195.446
Date and time (Linux) : Thu Jan 23 05:14:23 2020
Host name : nazare049.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 hours 58 minutes 21 seconds
Total wall time used in DALTON: 8 hours 56 minutes 37 seconds
Date and time (Linux) : Thu Jan 23 05:14:23 2020
Host name : nazare049.cluster
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