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BSE-PES/Data/diatomics/F2/QZ/f2_f2-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:03:34 2020
Host name : nazare076.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** 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 1.65000000 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 1.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
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: 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 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 28.967916 0.000000 1.000000 0.000000
IC 28.967916 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 17446.16 MHz ( 0.581941 cm-1)
@ Nuclear repulsion energy : 24.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.43 seconds
Total CPU time used in HERMIT: 2.62 seconds
Total wall time used in HERMIT: 0.67 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
-26.383973 -1.666115 -0.796557
Huckel EHT eigenvalues for symmetry : 2
-0.768033
Huckel EHT eigenvalues for symmetry : 3
-0.768033
Huckel EHT eigenvalues for symmetry : 5
-26.382709 -1.513979 -0.627066
Huckel EHT eigenvalues for symmetry : 6
-0.691967
Huckel EHT eigenvalues for symmetry : 7
-0.691967
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:03:35 2020
Host name : nazare076.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -198.627672942 1.64D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002275
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.686907381 2.72D-01 -5.92D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002279
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.689810618 5.21D-02 -2.90D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002547
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.690055763 1.66D-02 -2.45D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002296
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.690071438 3.38D-03 -1.57D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002380
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.690071989 8.57D-04 -5.52D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002345
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.690072028 1.04D-04 -3.93D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002352
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.690072029 9.17D-06 -5.04D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002352
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.690072029 1.07D-06 -7.33D-12 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002352
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -198.690072029 3.04D-07 1.08D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -198.690072029008 3.04D-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 -26.44815026 -1.66340922 -0.64568583 0.44876528 0.67930473
1.50128017 1.59254574 1.99284696 2.14347107 4.08458071
4.33638733 5.06238514 5.17779062 5.20086277 5.87445741
10.94127866 11.82765540 11.83983830 11.91732813 14.15308725
14.87900724 14.91173681 15.04404425
2 B3u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222
4.48036837 5.12827593 5.21855974 11.79245942 11.87838808
14.29921468 14.82786502 14.94952904 15.14725960 31.14432611
33.80856918
3 B2u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222
4.48036837 5.12827593 5.21855974 11.79245942 11.87838808
14.29921468 14.82786502 14.94952904 15.14725960 31.14432611
33.80856918
4 B1g 1.50128017 4.33638733 5.20086277 11.83983830 11.91732813
14.87900724 15.04404425 31.21238734
5 B1u -26.44802263 -1.55930815 -0.08846513 0.51484688 0.86253909
1.64855152 2.01628077 2.28427828 2.95532380 4.59729291
5.05665621 5.11101060 5.30438888 5.50322943 6.81938178
11.29591745 11.86905523 11.91747882 12.10910621 14.40510641
14.86355174 14.90366179
6 B2g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266
4.80338408 5.22276205 5.72144705 11.88170770 11.93062044
14.30978490 14.87697804 15.16178128 15.54989886 31.49211775
34.04575722
7 B3g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266
4.80338408 5.22276205 5.72144705 11.88170770 11.93062044
14.30978490 14.87697804 15.16178128 15.54989886 31.49211775
34.04575722
8 Au 1.64855152 4.59729291 5.30438888 11.86905523 11.91747882
14.90366179 15.19418527 31.31794976
E(LUMO) : -0.08846513 au (symmetry 5)
- E(HOMO) : -0.64568583 au (symmetry 1)
------------------------------------------
gap : 0.55722070 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.628 0.319
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.690072029008
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -223.235526574463
@ Final gradient norm: 0.000000303610
Date and time (Linux) : Wed Jan 22 20:03:35 2020
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0045 0.0011 0.0876 -0.0210 -0.0000 0.0648
2 F :s 0.0038 0.6743 0.1000 0.0490 -0.0242 -0.0000 0.5012
3 F :s -0.0002 0.0059 0.0004 -0.8703 0.2304 -0.0000 -0.5530
4 F :s -0.0013 -0.0009 0.0045 0.0554 -0.0466 0.0000 0.6514
5 F :s -0.0017 -0.0152 0.0332 3.1386 -0.5010 0.0000 0.7752
6 F :pz -0.0031 -0.0316 0.6234 -0.0495 -0.2964 0.0000 -0.3360
7 F :pz 0.0016 0.0032 -0.0129 0.1042 0.6099 0.0000 -0.0399
8 F :pz 0.0020 -0.0113 0.0366 -0.4727 -2.9126 -0.0000 0.1368
9 F :pz 0.0007 0.0038 0.0212 0.2923 1.2705 -0.0000 0.2307
10 F :dxx -0.0006 0.0016 0.0006 -0.0321 0.0074 -0.0033 -0.0167
11 F :dyy -0.0006 0.0016 0.0006 -0.0321 0.0074 0.0033 -0.0167
12 F :dzz -0.0001 0.0009 -0.0008 -0.0322 0.0092 -0.0000 -0.0259
13 F :dxx 0.0014 -0.0018 0.0005 -0.0591 0.0128 -0.0292 -0.0248
14 F :dyy 0.0014 -0.0018 0.0005 -0.0591 0.0128 0.0292 -0.0248
15 F :dzz -0.0008 0.0013 -0.0023 -0.0616 0.0231 0.0000 -0.0661
16 F :dxx 0.0001 0.0019 0.0014 -0.5693 0.1284 -0.3658 -0.1538
17 F :dyy 0.0001 0.0019 0.0014 -0.5693 0.1284 0.3658 -0.1538
18 F :dzz 0.0001 0.0053 -0.0160 -0.5814 0.1883 -0.0000 -0.6266
19 F :fxxz -0.0001 -0.0002 0.0002 0.0020 0.0159 -0.0010 -0.0030
20 F :fyyz -0.0001 -0.0002 0.0002 0.0020 0.0159 0.0010 -0.0030
21 F :fzzz -0.0001 -0.0001 0.0008 0.0028 0.0124 -0.0000 0.0011
22 F :fxxz -0.0001 0.0015 -0.0038 0.0528 0.2895 0.0074 -0.0024
23 F :fyyz -0.0001 0.0015 -0.0038 0.0528 0.2895 -0.0074 -0.0024
24 F :fzzz -0.0001 0.0000 -0.0002 0.0490 0.3027 0.0000 -0.0216
25 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 0.0079 -0.0089
26 F :g500 -0.0003 0.0007 0.0001 -0.0213 0.0061 0.0000 -0.0177
27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0122
28 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 -0.0079 -0.0089
29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0122
30 F :g500 0.0000 0.0002 -0.0001 -0.0103 0.0017 -0.0000 -0.0027
Orbital 8 9 10 11 12 13
1 F :s -0.2270 0.0006 -0.1329 -0.0000 0.3880 0.0797
2 F :s -1.3073 -0.0138 -0.3992 -0.0000 0.8352 0.1977
3 F :s 2.2409 0.0546 1.4244 0.0000 -5.2976 -1.1967
4 F :s -2.3666 0.0128 -2.1277 -0.0000 8.5593 1.9030
5 F :s -3.5214 -0.0333 -0.9222 -0.0000 2.7706 0.6149
6 F :pz -0.0838 0.7274 0.0116 -0.0000 -0.2122 0.4240
7 F :pz -0.0565 1.6808 0.4649 0.0000 0.3941 -1.1901
8 F :pz 0.1537 -7.3054 -3.1322 0.0000 -2.0903 6.3770
9 F :pz 0.0982 0.8979 0.3688 0.0000 0.2250 -0.7072
10 F :dxx 0.0755 0.0009 0.0540 -0.0042 -0.1600 -0.0110
11 F :dyy 0.0755 0.0009 0.0540 0.0042 -0.1600 -0.0110
12 F :dzz 0.0733 -0.0001 0.0483 0.0000 -0.1724 -0.0824
13 F :dxx 0.1691 0.0086 0.1003 -0.0047 -0.3892 -0.0793
14 F :dyy 0.1691 0.0086 0.1003 0.0047 -0.3892 -0.0793
15 F :dzz 0.1432 -0.0038 0.0937 0.0000 -0.4081 -0.1157
16 F :dxx 1.3342 0.1275 0.4119 -0.0015 -1.4060 -0.4258
17 F :dyy 1.3342 0.1275 0.4119 0.0015 -1.4060 -0.4258
18 F :dzz 1.0511 -0.1499 0.4586 0.0000 -1.3380 -0.1247
19 F :fxxz 0.0002 0.0340 0.0598 0.0349 0.0235 -0.0592
20 F :fyyz 0.0002 0.0340 0.0598 -0.0349 0.0235 -0.0592
21 F :fzzz -0.0012 0.0310 0.0169 -0.0000 0.0209 -0.0628
22 F :fxxz -0.0248 0.7721 0.1598 -0.3644 0.2879 -0.9816
23 F :fyyz -0.0248 0.7721 0.1598 0.3644 0.2879 -0.9816
24 F :fzzz -0.0171 0.7943 0.5957 -0.0000 0.3296 -0.8944
25 F :g500 0.0246 -0.0011 0.0216 -0.0031 -0.0565 0.0018
26 F :g500 0.0492 -0.0023 0.0431 0.0000 -0.1129 0.0036
27 F :g500 0.0554 0.0055 0.0396 -0.0013 -0.1220 -0.0458
28 F :g500 0.0246 -0.0011 0.0216 0.0031 -0.0565 0.0018
29 F :g500 0.0554 0.0055 0.0396 0.0013 -0.1220 -0.0458
30 F :g500 0.0288 0.0027 0.0091 0.0000 -0.0628 -0.0408
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673
2 F :px -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407
3 F :px -0.0028 -2.3208 -0.7998 7.0209 -0.5638 0.0000 6.7408
4 F :px -0.0111 1.1129 0.1647 -0.6956 0.0628 -0.0000 -0.6657
5 F :dxz -0.0006 -0.0003 0.0062 0.0008 0.0146 -0.0000 -0.0487
6 F :dxz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052
7 F :dxz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608
8 F :fxxx 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713
9 F :fxyy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713
10 F :fxzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 -0.0000 -0.0677
11 F :fxxx -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018
12 F :fxyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018
13 F :fxzz 0.0024 0.2404 0.0731 -0.7463 0.5025 -0.0000 -1.0221
14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316
15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316
16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312
Orbital 8 9 10 11
1 F :px -0.2087 -0.0006 0.0000 5.3371
2 F :px 0.3930 0.0438 -0.0000 -2.5358
3 F :px -2.0876 -0.2279 -0.0000 -5.8889
4 F :px 0.2419 0.0305 -0.0000 -1.0786
5 F :dxz -0.1405 0.0132 0.0000 0.0054
6 F :dxz -0.0440 -0.1103 -0.0000 -0.1800
7 F :dxz 0.4230 0.0191 -0.0000 -0.0096
8 F :fxxx 0.0231 0.0058 0.0003 0.0501
9 F :fxyy 0.0231 0.0058 -0.0009 0.0501
10 F :fxzz 0.0173 -0.0098 0.0000 0.0297
11 F :fxxx 0.3023 0.0301 -0.0005 0.5708
12 F :fxyy 0.3023 0.0301 0.0015 0.5708
13 F :fxzz 0.3726 0.0201 0.0000 0.5856
14 F :g500 -0.0895 0.1753 -0.1443 0.0233
15 F :g500 -0.0895 0.1753 0.4330 0.0233
16 F :g500 -0.0910 -0.2060 0.0000 0.0216
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673
2 F :py -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407
3 F :py -0.0028 -2.3208 -0.7998 7.0209 -0.5638 -0.0000 6.7408
4 F :py -0.0111 1.1129 0.1647 -0.6956 0.0628 0.0000 -0.6657
5 F :dyz -0.0006 -0.0003 0.0062 0.0008 0.0146 0.0000 -0.0487
6 F :dyz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052
7 F :dyz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608
8 F :fxxy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713
9 F :fyyy 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713
10 F :fyzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 0.0000 -0.0677
11 F :fxxy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018
12 F :fyyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018
13 F :fyzz 0.0024 0.2404 0.0731 -0.7463 0.5025 0.0000 -1.0221
14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316
15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316
16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312
Orbital 8 9 10 11
1 F :py -0.2087 -0.0006 0.0000 5.3371
2 F :py 0.3930 0.0438 -0.0000 -2.5358
3 F :py -2.0876 -0.2279 -0.0000 -5.8889
4 F :py 0.2419 0.0305 -0.0000 -1.0786
5 F :dyz -0.1405 0.0132 0.0000 0.0054
6 F :dyz -0.0440 -0.1103 -0.0000 -0.1800
7 F :dyz 0.4230 0.0191 -0.0000 -0.0096
8 F :fxxy 0.0231 0.0058 -0.0009 0.0501
9 F :fyyy 0.0231 0.0058 0.0003 0.0501
10 F :fyzz 0.0173 -0.0098 0.0000 0.0297
11 F :fxxy 0.3023 0.0301 0.0015 0.5708
12 F :fyyy 0.3023 0.0301 -0.0005 0.5708
13 F :fyzz 0.3726 0.0201 0.0000 0.5856
14 F :g500 -0.0895 0.1753 0.4330 0.0233
15 F :g500 -0.0895 0.1753 -0.1443 0.0233
16 F :g500 -0.0910 -0.2060 0.0000 0.0216
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0083 -0.1488 0.0022 -0.0000 -0.1806 0.0283
2 F :dxy 0.0585 -0.0095 -0.0398 0.0084 0.0000 3.9940 -0.4532
3 F :dxy 0.7315 -0.0030 0.4836 -0.0081 0.0000 0.1092 -0.0251
4 F :fxyz 0.0021 0.0697 -0.0028 0.0052 0.0000 0.0831 0.8088
5 F :fxyz -0.0147 -0.7289 0.0621 0.0063 -0.0000 -0.0299 -0.3406
6 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 -0.2041 -0.5051 0.0587
7 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 0.2041 -0.5051 0.0587
8 F :g500 -0.0144 -0.0025 -0.0974 0.4619 -0.0000 -0.5091 0.0537
Orbital 8
1 F :dxy -3.7866
2 F :dxy 15.3345
3 F :dxy -0.4381
6 F :g500 -1.6361
7 F :g500 -1.6361
8 F :g500 -1.6344
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0043 0.0017 0.0532 0.0777 -0.0000 0.1484
2 F :s 0.0038 0.7046 -0.1213 0.0259 0.1142 -0.0000 0.8877
3 F :s -0.0001 0.0106 -0.0188 -0.5264 -0.9206 -0.0000 -1.4506
4 F :s -0.0014 -0.0036 0.0133 0.1169 -0.6948 0.0000 1.8084
5 F :s -0.0016 -0.0068 -0.0607 1.5615 5.8540 0.0000 1.6312
6 F :pz -0.0030 0.0499 0.7003 -0.3128 0.1636 0.0000 0.4745
7 F :pz 0.0016 -0.0007 0.0266 0.4016 -0.4679 0.0000 1.0721
8 F :pz 0.0017 -0.0044 -0.1284 -1.8706 1.9991 -0.0000 -4.6241
9 F :pz 0.0006 -0.0049 0.2062 1.1676 -2.1993 0.0000 0.8041
10 F :dxx -0.0006 0.0021 -0.0013 -0.0199 -0.0278 -0.0033 -0.0483
11 F :dyy -0.0006 0.0021 -0.0013 -0.0199 -0.0278 0.0033 -0.0483
12 F :dzz -0.0001 0.0007 -0.0003 -0.0190 -0.0319 -0.0000 -0.0478
13 F :dxx 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 -0.0339 -0.0918
14 F :dyy 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 0.0339 -0.0918
15 F :dzz -0.0008 0.0008 -0.0015 -0.0394 -0.0667 -0.0000 -0.1304
16 F :dxx 0.0001 0.0042 -0.0089 -0.3174 -0.7717 -0.3786 -0.6600
17 F :dyy 0.0001 0.0042 -0.0089 -0.3174 -0.7717 0.3786 -0.6600
18 F :dzz 0.0002 0.0009 -0.0018 -0.3542 -0.7466 -0.0000 -0.9749
19 F :fxxz -0.0001 -0.0000 0.0009 0.0091 -0.0064 0.0011 0.0202
20 F :fyyz -0.0001 -0.0000 0.0009 0.0091 -0.0064 -0.0011 0.0202
21 F :fzzz -0.0001 0.0001 0.0015 0.0089 -0.0071 -0.0000 0.0219
22 F :fxxz -0.0001 0.0002 0.0151 0.1937 -0.2040 -0.0063 0.5046
23 F :fyyz -0.0001 0.0002 0.0151 0.1937 -0.2040 0.0063 0.5046
24 F :fzzz -0.0001 0.0006 0.0154 0.1922 -0.1995 0.0000 0.4942
25 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 0.0078 -0.0194
26 F :g500 -0.0003 0.0009 -0.0007 -0.0138 -0.0188 0.0000 -0.0389
27 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 0.0077 -0.0316
28 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 -0.0078 -0.0194
29 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 -0.0077 -0.0316
30 F :g500 0.0000 0.0001 0.0001 -0.0054 -0.0117 -0.0000 -0.0117
Orbital 8 9 10 11 12
1 F :s 0.1747 -0.0646 0.0000 0.1765 0.2458
2 F :s 0.9917 -0.4172 -0.0000 0.2371 0.5835
3 F :s -1.9576 0.8816 -0.0000 -2.9106 -3.2138
4 F :s 0.8453 -1.3951 0.0000 4.9218 4.9910
5 F :s 6.6507 -0.5799 -0.0000 1.1953 2.1272
6 F :pz -0.1493 0.3508 0.0000 0.3148 -0.5919
7 F :pz -0.7152 1.8979 0.0000 -0.3567 1.1441
8 F :pz 2.8674 -7.3366 -0.0000 1.1087 -5.7429
9 F :pz -1.7804 0.2378 0.0000 0.0239 0.4577
10 F :dxx -0.0588 0.0235 -0.0081 -0.1123 -0.0962
11 F :dyy -0.0588 0.0235 0.0081 -0.1123 -0.0962
12 F :dzz -0.0573 0.0159 -0.0000 -0.0157 -0.1143
13 F :dxx -0.1708 0.0371 -0.0052 -0.2069 -0.2438
14 F :dyy -0.1708 0.0371 0.0052 -0.2069 -0.2438
15 F :dzz -0.0892 0.1305 -0.0000 -0.2602 -0.2258
16 F :dxx -1.5545 0.2084 0.0150 -0.6067 -0.9263
17 F :dyy -1.5545 0.2084 -0.0150 -0.6067 -0.9263
18 F :dzz -0.9480 1.0744 -0.0000 -0.9653 -0.8065
19 F :fxxz -0.0069 0.0232 -0.0314 -0.0103 0.0569
20 F :fyyz -0.0069 0.0232 0.0314 -0.0103 0.0569
21 F :fzzz -0.0105 0.0219 0.0000 0.0013 0.0540
22 F :fxxz -0.3098 0.7607 0.3692 -0.0438 0.8186
23 F :fyyz -0.3098 0.7607 -0.3692 -0.0438 0.8186
24 F :fzzz -0.2881 0.8146 0.0000 -0.2628 0.8835
25 F :g500 -0.0172 0.0149 -0.0058 -0.0501 -0.0328
26 F :g500 -0.0344 0.0298 -0.0000 -0.1003 -0.0655
27 F :g500 -0.0443 0.0060 -0.0048 -0.0332 -0.0799
28 F :g500 -0.0172 0.0149 0.0058 -0.0501 -0.0328
29 F :g500 -0.0443 0.0060 0.0048 -0.0332 -0.0799
30 F :g500 -0.0290 -0.0038 -0.0000 0.0100 -0.0427
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845
2 F :px -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528
3 F :px -0.0075 -2.6266 1.5140 7.4118 -0.0000 -1.8633 7.3941
4 F :px -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823
5 F :dxz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436
6 F :dxz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107
7 F :dxz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169
8 F :fxxx 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676
9 F :fxyy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676
10 F :fxzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775
11 F :fxxx 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045
12 F :fxyy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045
13 F :fxzz 0.0012 0.2736 -0.1313 -0.8144 0.0000 0.6826 -0.9595
14 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270
15 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270
16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261
Orbital 8 9 10 11
1 F :px 0.0641 -0.0000 -0.0663 5.2989
2 F :px -0.2766 0.0000 0.1123 -2.4498
3 F :px 1.3203 0.0000 -0.2761 -6.0433
4 F :px 0.0384 0.0000 0.0417 -1.0133
5 F :dxz 0.1481 0.0000 0.0008 -0.0091
6 F :dxz 0.0007 -0.0000 -0.1507 0.1492
7 F :dxz -0.7140 -0.0000 0.0577 0.0112
8 F :fxxx -0.0079 0.0007 0.0083 0.0507
9 F :fxyy -0.0079 -0.0022 0.0083 0.0507
10 F :fxzz -0.0256 0.0000 -0.0287 0.0125
11 F :fxxx -0.2598 -0.0003 0.0405 0.5903
12 F :fxyy -0.2598 0.0009 0.0405 0.5903
13 F :fxzz 0.0937 -0.0000 0.0242 0.5966
14 F :g500 0.0886 -0.1443 -0.1495 -0.0208
15 F :g500 0.0886 0.4330 -0.1495 -0.0208
16 F :g500 0.1012 0.0000 0.2319 -0.0156
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845
2 F :py -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528
3 F :py -0.0075 -2.6266 1.5140 7.4118 0.0000 -1.8633 7.3941
4 F :py -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823
5 F :dyz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436
6 F :dyz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107
7 F :dyz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169
8 F :fxxy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676
9 F :fyyy 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676
10 F :fyzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775
11 F :fxxy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045
12 F :fyyy 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045
13 F :fyzz 0.0012 0.2736 -0.1313 -0.8144 -0.0000 0.6826 -0.9595
14 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270
15 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270
16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261
Orbital 8 9 10 11
1 F :py 0.0641 0.0000 -0.0663 5.2989
2 F :py -0.2766 -0.0000 0.1123 -2.4498
3 F :py 1.3203 -0.0000 -0.2761 -6.0433
4 F :py 0.0384 -0.0000 0.0417 -1.0133
5 F :dyz 0.1481 0.0000 0.0008 -0.0091
6 F :dyz 0.0007 -0.0000 -0.1507 0.1492
7 F :dyz -0.7140 -0.0000 0.0577 0.0112
8 F :fxxy -0.0079 -0.0022 0.0083 0.0507
9 F :fyyy -0.0079 0.0007 0.0083 0.0507
10 F :fyzz -0.0256 0.0000 -0.0287 0.0125
11 F :fxxy -0.2598 0.0009 0.0405 0.5903
12 F :fyyy -0.2598 -0.0003 0.0405 0.5903
13 F :fyzz 0.0937 0.0000 0.0242 0.5966
14 F :g500 0.0886 0.4330 -0.1495 -0.0208
15 F :g500 0.0886 -0.1443 -0.1495 -0.0208
16 F :g500 0.1012 0.0000 0.2319 -0.0156
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0162 -0.1542 -0.0055 -0.0000 -0.1873 0.0438
2 F :dxy 0.0678 -0.0104 -0.0270 -0.0128 0.0000 3.9869 -0.7494
3 F :dxy 0.7573 0.0300 0.5348 0.0113 0.0000 0.1227 -0.0380
4 F :fxyz -0.0021 -0.0627 0.0074 -0.0127 -0.0000 -0.1416 -0.8066
5 F :fxyz 0.0125 0.7383 -0.1056 -0.0020 0.0000 0.0569 0.3625
6 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 -0.2041 -0.5058 0.0971
7 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 0.2041 -0.5058 0.0971
8 F :g500 -0.0154 -0.0096 -0.1032 0.4635 -0.0000 -0.5024 0.0859
Orbital 8
1 F :dxy -3.7905
2 F :dxy 15.3406
3 F :dxy -0.4623
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6367
Total CPU time used in SIRIUS : 0.68 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Wed Jan 22 20:03:35 2020
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.3758623260502247
Iter. 1: Coupled cluster CC2 energy : -199.3758131168740135
Iter. 2: Coupled cluster CC2 energy : -199.3888593524973487
Iter. 3: Coupled cluster CC2 energy : -199.3930585390445174
Iter. 4: Coupled cluster CC2 energy : -199.3929901889955545
Iter. 5: Coupled cluster CC2 energy : -199.3929659653368276
Iter. 6: Coupled cluster CC2 energy : -199.3929841303165063
Iter. 7: Coupled cluster CC2 energy : -199.3929852533385372
Iter. 8: Coupled cluster CC2 energy : -199.3929848852711757
Iter. 9: Coupled cluster CC2 energy : -199.3929848607434110
Iter. 10: Coupled cluster CC2 energy : -199.3929848717393440
Iter. 11: Coupled cluster CC2 energy : -199.3929848716344679
CC2 energy converged to within 0.10D-07 is -199.392984871634
Final 2-norm of the CC vector function: 3.68639186D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6900720290
Total MP2 energy: -199.3758623261
Total CC2 energy: -199.3929848716
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8112096570 22.0741376511
2 0.8227290444 22.3875961287
3 0.8518386858 23.1797097655
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.581775214645887
@@ 1 2 -198.570255827203397
@@ 1 3 -198.541146185787539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8548 %
Double Excitation Contribution : 10.1452 %
||T1||/||T2|| : 2.9761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.663208 |
| 3 3 | 1 1 | 97 | | -0.663182 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.068288 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.068284 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.178407 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.178396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.189584
Printed all double excitations greater than 0.063703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9280 %
Double Excitation Contribution : 13.0720 %
||T1||/||T2|| : 2.5787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.573351 |
| 3 3 | 1 1 | 97 | | -0.573268 |
| 6 6 | 1 1 | 168 | | 0.259873 |
| 7 7 | 1 1 | 183 | | 0.259867 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.093191 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.093738 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.093731 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.183582 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.183563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.186470
Printed all double excitations greater than 0.072310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9484 %
Double Excitation Contribution : 5.0516 %
||T1||/||T2|| : 4.3354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.949447 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.045126 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.045126 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.103803 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.086394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044952
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7780468250 21.1717310895
2 0.8001261446 21.7725399376
3 0.8163552805 22.2141571902
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.614938046595029
@@ 1 2 -198.592858727018381
@@ 1 3 -198.576629591108968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9029 %
Double Excitation Contribution (+/-): 1.3103 % / 1.7868 %
||T1||/||T2|| : 5.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662844 |
| 3 3 | 1 1 | 97 | | 0.662844 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.067053 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.067053 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.079718 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.079718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9111 %
Double Excitation Contribution (+/-): 1.6845 % / 2.4044 %
||T1||/||T2|| : 4.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.690583 |
| 3 3 | 1 1 | 97 | | 0.690583 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.079575 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.079575 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.087155 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.087155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2643 %
Double Excitation Contribution (+/-): 0.3932 % / 1.3425 %
||T1||/||T2|| : 7.5241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.565976 |
| 5 5 | 1 2 | 140 | | -0.776688 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.061860 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.034966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026349
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0775295446 2.1096862257
2 0.7107300872 19.3399494736
3 0.7467052145 20.3188824836
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.315455327037313
@@ 2 2 -198.682254784389045
@@ 2 3 -198.646279657126001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1936 %
Double Excitation Contribution : 7.8064 %
||T1||/||T2|| : 3.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.954474 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.224859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.192035
Printed all double excitations greater than 0.055880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1693 %
Double Excitation Contribution : 12.8307 %
||T1||/||T2|| : 2.6065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.827860 |
| 5 6 | 2 1 | 112 | | -0.420405 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.157824 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.252319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.186729
Printed all double excitations greater than 0.071640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3273 %
Double Excitation Contribution : 6.6727 %
||T1||/||T2|| : 3.7399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.463705 |
| 5 6 | 2 1 | 112 | | 0.842165 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.158567 |
| 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.062592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.193212
Printed all double excitations greater than 0.051663
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0439632625 1.1963012269
2 0.6997111430 19.0401087489
3 0.7281425948 19.8137679064
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.349021609138163
@@ 2 2 -198.693273728607863
@@ 2 3 -198.664842276845519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0508 %
Double Excitation Contribution (+/-): 0.3535 % / 1.5957 %
||T1||/||T2|| : 7.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.982357 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029359 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.094681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4966 %
Double Excitation Contribution (+/-): 1.8567 % / 2.6468 %
||T1||/||T2|| : 4.6049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.964188 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.113222 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.042723 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.124254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3277 %
Double Excitation Contribution (+/-): 1.4534 % / 2.2188 %
||T1||/||T2|| : 5.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.965831 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.099216 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.105094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196293
Printed all double excitations greater than 0.038326
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0775295446 2.1096862257
2 0.7107300872 19.3399494736
3 0.7467052145 20.3188824836
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.315455327037313
@@ 3 2 -198.682254784389045
@@ 3 3 -198.646279657125973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1936 %
Double Excitation Contribution : 7.8064 %
||T1||/||T2|| : 3.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.954474 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.224859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.192035
Printed all double excitations greater than 0.055880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1693 %
Double Excitation Contribution : 12.8307 %
||T1||/||T2|| : 2.6065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.827860 |
| 5 7 | 2 1 | 120 | | -0.420405 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.157824 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.252319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.186729
Printed all double excitations greater than 0.071640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3273 %
Double Excitation Contribution : 6.6727 %
||T1||/||T2|| : 3.7399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.463705 |
| 5 7 | 2 1 | 120 | | 0.842165 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.158567 |
| 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.062592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.193212
Printed all double excitations greater than 0.051663
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0439632625 1.1963012269
2 0.6997111430 19.0401087489
3 0.7281425948 19.8137679064
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.349021609138134
@@ 3 2 -198.693273728607863
@@ 3 3 -198.664842276845519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0508 %
Double Excitation Contribution (+/-): 0.3535 % / 1.5957 %
||T1||/||T2|| : 7.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.982357 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.094681 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4966 %
Double Excitation Contribution (+/-): 1.8567 % / 2.6468 %
||T1||/||T2|| : 4.6049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.964188 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.113222 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.042723 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.124254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3277 %
Double Excitation Contribution (+/-): 1.4534 % / 2.2188 %
||T1||/||T2|| : 5.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.965831 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.099216 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.105094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196293
Printed all double excitations greater than 0.038326
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8112101024 22.0741497707
2 0.8121260222 22.0990732165
3 0.8924075155 24.2836437772
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.581774769261926
@@ 4 2 -198.580858849452170
@@ 4 3 -198.500577356096159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3045 %
Double Excitation Contribution : 10.6955 %
||T1||/||T2|| : 2.8896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.661161 |
| 3 2 | 1 1 | 25 | | 0.661161 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.068077 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.068077 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.177854 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.177854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.189002
Printed all double excitations greater than 0.065408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5646 %
Double Excitation Contribution : 10.4354 %
||T1||/||T2|| : 2.9296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.663148 |
| 3 2 | 1 1 | 25 | | 0.663148 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.066405 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.066405 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.177550 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.177550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.189277
Printed all double excitations greater than 0.064608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2857 %
Double Excitation Contribution : 7.7143 %
||T1||/||T2|| : 3.4588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.664453 |
| 7 6 | 1 1 | 71 | | -0.664453 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.144843 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.144843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192131
Printed all double excitations greater than 0.055549
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8001268831 21.7725600332
2 0.8119777868 22.0950395265
3 0.8797391564 23.9389201880
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.592857988519853
@@ 4 2 -198.581007084837239
@@ 4 3 -198.513245715282380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9111 %
Double Excitation Contribution (+/-): 1.6845 % / 2.4044 %
||T1||/||T2|| : 4.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.690583 |
| 3 2 | 1 1 | 25 | | 0.690583 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.079574 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.079574 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.087155 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.087155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2509 %
Double Excitation Contribution (+/-): 1.9627 % / 2.7864 %
||T1||/||T2|| : 4.4784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.684015 |
| 3 2 | 1 1 | 25 | | 0.684015 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.083784 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.083784 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.091508 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.091508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2799 %
Double Excitation Contribution (+/-): 1.5323 % / 2.1877 %
||T1||/||T2|| : 5.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.690832 |
| 7 6 | 1 1 | 71 | | 0.690832 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.071882 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.078123 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.071882 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.078123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038575
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4489356307 12.2161599332
2 0.7676329283 20.8883545455
3 0.8103529555 22.0508256176
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.944049240908981
@@ 5 2 -198.625351943287114
@@ 5 3 -198.582631916139889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3327 %
Double Excitation Contribution : 3.6673 %
||T1||/||T2|| : 5.1252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.224123 |
| 3 7 | 1 1 | 184 | | 0.224123 |
| 5 1 | 1 3 | 57 | | 0.910207 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.044307 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.058666 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.056717 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.040685 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.045484 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.045483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196298
Printed all double excitations greater than 0.038301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0395 %
Double Excitation Contribution : 8.9605 %
||T1||/||T2|| : 3.1875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.672930 |
| 3 7 | 1 1 | 184 | | 0.672929 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.157795 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.157794 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.074127 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.074127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0237 %
Double Excitation Contribution : 10.9763 %
||T1||/||T2|| : 2.8479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.582384 |
| 3 7 | 1 1 | 184 | | 0.582382 |
| 5 1 | 1 3 | 57 | | -0.200192 |
| 5 1 | 2 3 | 58 | | -0.281057 |
| 6 2 | 1 1 | 85 | | -0.199032 |
| 7 3 | 1 1 | 100 | | -0.199034 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.166329 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.166329 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.083374 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.083374 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068836 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.188705
Printed all double excitations greater than 0.066261
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0838335336 2.2812264915
2 0.7383129238 20.0905166365
3 0.7568087777 20.5938144230
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.309151338069483
@@ 5 2 -198.654671947841763
@@ 5 3 -198.636176093950183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5137 %
Double Excitation Contribution (+/-): 0.1173 % / 0.3690 %
||T1||/||T2|| : 14.3045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.986926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.017241 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.017588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9319 %
Double Excitation Contribution (+/-): 1.3516 % / 1.7165 %
||T1||/||T2|| : 5.6208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684382 |
| 3 7 | 1 1 | 184 | | 0.684475 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.074852 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.074864 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.067081 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.067092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4312 %
Double Excitation Contribution (+/-): 1.4591 % / 2.1098 %
||T1||/||T2|| : 5.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.692247 |
| 3 7 | 1 1 | 184 | | 0.692166 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.078424 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.078417 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.072183 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.072177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196399
Printed all double excitations greater than 0.037783
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1281635220 3.4875068383
2 0.6678320051 18.1726332781
3 0.7842997635 21.3418822000
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.264821349653943
@@ 6 2 -198.725152866549138
@@ 6 3 -198.608685108148080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7385 %
Double Excitation Contribution : 9.2615 %
||T1||/||T2|| : 3.1301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.947261 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.251073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.190514
Printed all double excitations greater than 0.060865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5091 %
Double Excitation Contribution : 9.4909 %
||T1||/||T2|| : 3.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.941490 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.222442 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.088068 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.064133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190273
Printed all double excitations greater than 0.061615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8599 %
Double Excitation Contribution : 10.1401 %
||T1||/||T2|| : 2.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 47 | | 0.932735 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | -0.071592 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.232872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189589
Printed all double excitations greater than 0.063687
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.***
3 8.73696850D-01 7.82316998D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.10355292
2 0.65784951
3 0.87369685
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00782317
==== 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 0.1034769406 2.8157507870
2 0.6568372490 17.8734507470
3 0.7745340515 21.0761436601
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.289507931053379
@@ 6 2 -198.736147622594189
@@ 6 3 -198.618450820096371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8348 %
Double Excitation Contribution (+/-): 0.3340 % / 1.8312 %
||T1||/||T2|| : 6.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.981762 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.104862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2408 %
Double Excitation Contribution (+/-): 1.5329 % / 2.2263 %
||T1||/||T2|| : 5.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.971894 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.109771 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.101063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196205
Printed all double excitations greater than 0.038777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5511 %
Double Excitation Contribution (+/-): 1.7861 % / 2.6628 %
||T1||/||T2|| : 4.6344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 47 | | 0.969261 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.112512 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.120497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042185
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1281635220 3.4875068383
2 0.6678320051 18.1726332781
3 0.7842997635 21.3418822000
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.264821349653943
@@ 7 2 -198.725152866549138
@@ 7 3 -198.608685108148080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7385 %
Double Excitation Contribution : 9.2615 %
||T1||/||T2|| : 3.1301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.947261 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.251073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.190514
Printed all double excitations greater than 0.060865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5091 %
Double Excitation Contribution : 9.4909 %
||T1||/||T2|| : 3.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.941490 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.222442 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.088068 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.064133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190273
Printed all double excitations greater than 0.061615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8599 %
Double Excitation Contribution : 10.1401 %
||T1||/||T2|| : 2.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 55 | | 0.932735 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | -0.071592 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.232872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189589
Printed all double excitations greater than 0.063687
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.***
3 8.73696850D-01 7.82316998D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.10355292
2 0.65784951
3 0.87369685
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00782317
==== 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 0.1034769410 2.8157507981
2 0.6568372491 17.8734507491
3 0.7745340524 21.0761436824
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.289507930644589
@@ 7 2 -198.736147622518473
@@ 7 3 -198.618450819275353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8348 %
Double Excitation Contribution (+/-): 0.3340 % / 1.8312 %
||T1||/||T2|| : 6.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.981762 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.104862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2408 %
Double Excitation Contribution (+/-): 1.5329 % / 2.2263 %
||T1||/||T2|| : 5.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.971894 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.109771 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.101063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196205
Printed all double excitations greater than 0.038777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5511 %
Double Excitation Contribution (+/-): 1.7861 % / 2.6628 %
||T1||/||T2|| : 4.6344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 55 | | 0.969261 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.112512 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.120497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042185
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7676327573 20.8883498917
2 0.7688630814 20.9218287130
3 0.9346700510 25.4336658686
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.625352114308981
@@ 8 2 -198.624121790229395
@@ 8 3 -198.458314820587930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0394 %
Double Excitation Contribution : 8.9606 %
||T1||/||T2|| : 3.1875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.673151 |
| 3 6 | 1 1 | 71 | | 0.672707 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.157741 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.157847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1893 %
Double Excitation Contribution : 8.8107 %
||T1||/||T2|| : 3.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.673337 |
| 3 6 | 1 1 | 71 | | 0.673477 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.157905 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.157872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190986
Printed all double excitations greater than 0.059366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6461 %
Double Excitation Contribution : 9.3539 %
||T1||/||T2|| : 3.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | -0.667657 |
| 7 2 | 1 1 | 25 | | -0.668146 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.167276 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.167149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190416
Printed all double excitations greater than 0.061168
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7568073083 20.5937744395
2 0.7689914303 20.9253212643
3 0.9242219496 25.1493585656
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.636177563319450
@@ 8 2 -198.623993441324927
@@ 8 3 -198.468762922044021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4310 %
Double Excitation Contribution (+/-): 1.4591 % / 2.1098 %
||T1||/||T2|| : 5.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.692217 |
| 3 6 | 1 1 | 71 | | 0.692196 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.078420 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.078423 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.072179 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.072182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196399
Printed all double excitations greater than 0.037783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0731 %
Double Excitation Contribution (+/-): 1.6034 % / 2.3236 %
||T1||/||T2|| : 4.9462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.691259 |
| 3 6 | 1 1 | 71 | | -0.691239 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.081021 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.081023 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.074664 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.074666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196034
Printed all double excitations greater than 0.039633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7384 %
Double Excitation Contribution (+/-): 1.7620 % / 2.4995 %
||T1||/||T2|| : 4.7398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.689353 |
| 7 2 | 1 1 | 25 | | 0.689367 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.079378 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.086989 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.079376 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.086988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195692
Printed all double excitations greater than 0.041287
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3929848716344679
Iter. 1: Coupled cluster CCSD energy : -199.3495385071357475
Iter. 2: Coupled cluster CCSD energy : -199.3628967031605441
Iter. 3: Coupled cluster CCSD energy : -199.3732643687232269
Iter. 4: Coupled cluster CCSD energy : -199.3743355200157623
Iter. 5: Coupled cluster CCSD energy : -199.3745627698342844
Iter. 6: Coupled cluster CCSD energy : -199.3746248468310682
Iter. 7: Coupled cluster CCSD energy : -199.3746153333457585
Iter. 8: Coupled cluster CCSD energy : -199.3745875330410513
Iter. 9: Coupled cluster CCSD energy : -199.3745821451098834
Iter. 10: Coupled cluster CCSD energy : -199.3745810524959552
Iter. 11: Coupled cluster CCSD energy : -199.3745797838901979
Iter. 12: Coupled cluster CCSD energy : -199.3745801622519878
Iter. 13: Coupled cluster CCSD energy : -199.3745799228755118
Iter. 14: Coupled cluster CCSD energy : -199.3745800304286035
Iter. 15: Coupled cluster CCSD energy : -199.3745800299366238
CCSD energy converged to within 0.10D-07 is -199.374580029937
Final 2-norm of the CC vector function: 3.69046983D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6900720290
Total RSTAR energy: -199.3929848716
Total CCSD energy: -199.3745800299
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2775248590 7.5518355661
2 0.2798220979 7.6143466158
3 0.6294720140 17.1288048237
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.097055170937011
@@ 1 2 -199.094757932057405
@@ 1 3 -198.745108015887212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1092 %
Double Excitation Contribution : 99.8908 %
||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 2 | 1 1 | 82 | | -0.015532 |
| 3 3 | 1 1 | 97 | | 0.015532 |
| 6 6 | 1 1 | 168 | | 0.014940 |
| 7 7 | 1 1 | 183 | | -0.014940 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.546457 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.546458 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.422338 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.422338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.006609
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1345 %
Double Excitation Contribution : 99.8655 %
||T1||/||T2|| : 0.0367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.015557 |
| 3 3 | 1 1 | 97 | | 0.015557 |
| 5 5 | 1 2 | 140 | | 0.014823 |
| 6 6 | 1 1 | 168 | | -0.015286 |
| 7 7 | 1 1 | 183 | | -0.015286 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.540928 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.540928 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.429068 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.429068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.007334
Printed all double excitations greater than 0.199865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4171 %
Double Excitation Contribution : 84.5829 %
||T1||/||T2|| : 0.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.183700 |
| 1 1 | 4 3 | 58 | | 0.127733 |
| 5 5 | 1 2 | 140 | | 0.294883 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.854451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.078529
Printed all double excitations greater than 0.183938
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7929010412 21.5759348715
2 0.8069754442 21.9589188588
3 0.8322560534 22.6468392301
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.581678988776105
@@ 1 2 -198.567604585784181
@@ 1 3 -198.542323976539194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7104 %
Double Excitation Contribution (+/-): 0.3042 % / 1.9854 %
||T1||/||T2|| : 6.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.476129 |
| 3 3 | 1 1 | 97 | | 0.476129 |
| 5 5 | 1 2 | 140 | | 0.584975 |
| 6 6 | 1 1 | 168 | | 0.247253 |
| 7 7 | 1 1 | 183 | | 0.247253 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.031491 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.031491 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.069370 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.050380 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.050380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7209 %
Double Excitation Contribution (+/-): 0.3658 % / 1.9133 %
||T1||/||T2|| : 6.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.539021 |
| 2 2 | 1 1 | 82 | | 0.401221 |
| 3 3 | 1 1 | 97 | | 0.401221 |
| 5 5 | 1 2 | 140 | | -0.514181 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.074740 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.051345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.197708
Printed all double excitations greater than 0.030194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8834 %
Double Excitation Contribution (+/-): 0.3389 % / 1.7776 %
||T1||/||T2|| : 6.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.647588 |
| 3 3 | 1 1 | 97 | | 0.647588 |
| 6 6 | 1 1 | 168 | | -0.257601 |
| 7 7 | 1 1 | 183 | | 0.257601 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.029899 |
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.038025 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.029899 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.038025 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.063132 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.063132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029097
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0665674592 1.8113927074
2 0.6340039013 17.2521237500
3 0.7605851439 20.6965745746
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.308012570763907
@@ 2 2 -198.740576128594711
@@ 2 3 -198.613994886051984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4120 %
Double Excitation Contribution : 13.5880 %
||T1||/||T2|| : 2.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.923498 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.334028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.185916
Printed all double excitations greater than 0.073724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2027 %
Double Excitation Contribution : 86.7973 %
||T1||/||T2|| : 0.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.123811 |
| 5 6 | 1 1 | 111 | | 0.317000 |
| 5 6 | 2 1 | 112 | | -0.074609 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.888245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.072671
Printed all double excitations greater than 0.186330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5472 %
Double Excitation Contribution : 6.4528 %
||T1||/||T2|| : 3.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.815931 |
| 5 6 | 2 1 | 112 | | 0.512883 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.074214 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.137197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193440
Printed all double excitations greater than 0.050805
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0379674478 1.0331468086
2 0.5642036495 15.3527622797
3 0.7278883261 19.8068489036
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.336612582170659
@@ 2 2 -198.810376380419086
@@ 2 3 -198.646691703831436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1747 %
Double Excitation Contribution (+/-): 0.1587 % / 2.6666 %
||T1||/||T2|| : 5.8647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.977026 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.140240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1193 %
Double Excitation Contribution (+/-): 2.8743 % / 70.0064 %
||T1||/||T2|| : 0.6100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.215098 |
| 1 2 | 4 1 | 49 | | -0.123786 |
| 5 6 | 1 1 | 111 | | 0.429258 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.800538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.104152
Printed all double excitations greater than 0.170740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7952 %
Double Excitation Contribution (+/-): 0.3320 % / 1.8728 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.803992 |
| 5 6 | 2 1 | 112 | | 0.561420 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.032070 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.056578 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.030859 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.038591 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.063643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029697
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0665674592 1.8113927074
2 0.6340039013 17.2521237500
3 0.7605851439 20.6965745746
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.308012570763907
@@ 3 2 -198.740576128594711
@@ 3 3 -198.613994886051984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4120 %
Double Excitation Contribution : 13.5880 %
||T1||/||T2|| : 2.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.923498 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.334028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.185916
Printed all double excitations greater than 0.073724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2027 %
Double Excitation Contribution : 86.7973 %
||T1||/||T2|| : 0.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.123811 |
| 5 7 | 1 1 | 119 | | 0.317000 |
| 5 7 | 2 1 | 120 | | -0.074609 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.888245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.072671
Printed all double excitations greater than 0.186330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5472 %
Double Excitation Contribution : 6.4528 %
||T1||/||T2|| : 3.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.815931 |
| 5 7 | 2 1 | 120 | | 0.512883 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.074214 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.137197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193440
Printed all double excitations greater than 0.050805
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0379674478 1.0331468086
2 0.5642036495 15.3527622797
3 0.7278883261 19.8068489036
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.336612582170687
@@ 3 2 -198.810376380419086
@@ 3 3 -198.646691703831465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1747 %
Double Excitation Contribution (+/-): 0.1587 % / 2.6666 %
||T1||/||T2|| : 5.8647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.977026 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.140240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1193 %
Double Excitation Contribution (+/-): 2.8743 % / 70.0064 %
||T1||/||T2|| : 0.6100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.215098 |
| 1 3 | 4 1 | 57 | | -0.123786 |
| 5 7 | 1 1 | 119 | | 0.429258 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.800538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.104152
Printed all double excitations greater than 0.170740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7952 %
Double Excitation Contribution (+/-): 0.3320 % / 1.8728 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.803992 |
| 5 7 | 2 1 | 120 | | 0.561420 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.032070 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.056578 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.030859 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.038591 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.063643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029697
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2775247937 7.5518337887
2 0.7629485365 20.7608857589
3 0.8547478654 23.2588725689
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.097055236253482
@@ 4 2 -198.611631493445572
@@ 4 3 -198.519832164504322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0558 %
Double Excitation Contribution : 99.9442 %
||T1||/||T2|| : 0.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.011108 |
| 3 2 | 1 1 | 25 | | -0.011108 |
| 6 7 | 1 1 | 86 | | 0.010684 |
| 7 6 | 1 1 | 71 | | 0.010684 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.781652 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.604097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.004726
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3602 %
Double Excitation Contribution : 98.6398 %
||T1||/||T2|| : 0.1174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.071291 |
| 3 2 | 1 1 | 25 | | -0.071291 |
| 6 7 | 1 1 | 86 | | -0.039303 |
| 7 6 | 1 1 | 71 | | -0.039303 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.574228 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.751440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.023326
Printed all double excitations greater than 0.198635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8677 %
Double Excitation Contribution : 7.1323 %
||T1||/||T2|| : 3.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.649584 |
| 3 2 | 1 1 | 25 | | 0.649584 |
| 6 7 | 1 1 | 86 | | -0.200054 |
| 7 6 | 1 1 | 71 | | 0.200054 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.069036 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | -0.069036 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.130320 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.130320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.192736
Printed all double excitations greater than 0.053413
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2742755029 7.4634160888
2 0.6809815063 18.5304494091
3 0.8322534424 22.6467681808
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.100304527034524
@@ 4 2 -198.693598523589316
@@ 4 3 -198.542326587550463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2129 %
Double Excitation Contribution (+/-): 0.0746 % / 99.7126 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.020692 |
| 3 2 | 1 1 | 25 | | -0.020692 |
| 6 7 | 1 1 | 86 | | -0.021655 |
| 7 6 | 1 1 | 71 | | 0.021655 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.797944 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.580129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.009227
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9488 %
Double Excitation Contribution (+/-): 0.1009 % / 97.9503 %
||T1||/||T2|| : 0.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.083135 |
| 3 2 | 1 1 | 25 | | -0.083135 |
| 6 7 | 1 1 | 86 | | 0.048184 |
| 7 6 | 1 1 | 71 | | -0.048184 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.548651 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.767003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.027920
Printed all double excitations greater than 0.198042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8831 %
Double Excitation Contribution (+/-): 0.3390 % / 1.7778 %
||T1||/||T2|| : 6.8000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.647589 |
| 3 2 | 1 1 | 25 | | 0.647589 |
| 6 7 | 1 1 | 86 | | 0.257594 |
| 7 6 | 1 1 | 71 | | 0.257594 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.029920 |
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.038051 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.029920 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.038051 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.063120 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.063120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029099
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4469060479 12.1609321744
2 0.7542421380 20.5239726041
3 0.7914867845 21.5374509906
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.927673982065130
@@ 5 2 -198.620337891949333
@@ 5 3 -198.583093245418183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1136 %
Double Excitation Contribution : 6.8864 %
||T1||/||T2|| : 3.6772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.214034 |
| 3 7 | 1 1 | 184 | | 0.214034 |
| 5 1 | 1 3 | 57 | | 0.894524 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.070928 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.095284 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.079191 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.102666 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.102666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192991
Printed all double excitations greater than 0.052484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9301 %
Double Excitation Contribution : 97.0699 %
||T1||/||T2|| : 0.1737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.114210 |
| 3 7 | 1 1 | 184 | | -0.114210 |
| 6 2 | 1 1 | 85 | | 0.037133 |
| 7 3 | 1 1 | 100 | | -0.037133 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.662604 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.662604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.034235
Printed all double excitations greater than 0.197048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8014 %
Double Excitation Contribution : 91.1986 %
||T1||/||T2|| : 0.3107
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 | | 0.269004 |
| 5 1 | 1 3 | 57 | | 0.101359 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.627136 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.627136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.059334
Printed all double excitations greater than 0.190996
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0611255940 1.6633120227
2 0.2850936582 7.7577930693
3 0.2860946318 7.7850309464
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.313454435962996
@@ 5 2 -199.089486371727645
@@ 5 3 -199.088485398133287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5116 %
Double Excitation Contribution (+/-): 0.1054 % / 0.3830 %
||T1||/||T2|| : 14.2741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.986831 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003050 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007984 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007601 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009309 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008215 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004415 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005339 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005637 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007668 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003718 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007668 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003718 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.002838 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010598 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005207 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007268 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003424 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004162 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004162 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006482 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003492 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009343 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011074 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004918 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004869 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004876 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003206 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003149 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003680 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003160 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002851 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.002908 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003269 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004126 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003758 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006416 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.002814 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003758 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006416 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.002814 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.002908 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003269 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004126 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004298 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.002801 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009597 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005141 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002864 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003125 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004209 |
| 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003072 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003119 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004038 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003352 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005141 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003125 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004209 |
| 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003072 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003119 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004038 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002864 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003352 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003455 |
| 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.002926 |
| 1 5 5 5 | 1 2 1 2 | 115 141 | (-) 27835 | -0.002993 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003492 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003441 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003835 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005325 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003707 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004906 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003783 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005029 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003409 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003147 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003977 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003793 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003747 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006640 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003835 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005325 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003707 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004906 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003783 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005029 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003409 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003441 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003147 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003977 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003747 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006640 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003793 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006676 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003339 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004296 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003436 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008018 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003903 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003193 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.002980 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.003827 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003845 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006676 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003339 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004296 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003436 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008018 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003903 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003193 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.002980 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.003827 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2509 %
Double Excitation Contribution (+/-): 0.0722 % / 99.6769 %
||T1||/||T2|| : 0.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.028169 |
| 3 7 | 1 1 | 184 | | -0.028169 |
| 6 2 | 1 1 | 85 | | -0.017162 |
| 7 3 | 1 1 | 100 | | 0.017162 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.698048 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.010017
Printed all double excitations greater than 0.199749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3253 %
Double Excitation Contribution (+/-): 0.0713 % / 99.6033 %
||T1||/||T2|| : 0.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.028389 |
| 3 7 | 1 1 | 184 | | -0.028389 |
| 5 1 | 1 3 | 57 | | -0.024115 |
| 6 2 | 1 1 | 85 | | 0.017145 |
| 7 3 | 1 1 | 100 | | 0.017145 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.697753 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.011408
Printed all double excitations greater than 0.199674
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1054193360 2.8686060555
2 0.5937563755 16.1569328600
3 0.7135465161 19.4165884012
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.269160693921577
@@ 6 2 -198.780823654468890
@@ 6 3 -198.661033513838021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0732 %
Double Excitation Contribution : 18.9268 %
||T1||/||T2|| : 2.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.894771 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.404213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.180081
Printed all double excitations greater than 0.087010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8017 %
Double Excitation Contribution : 81.1983 %
||T1||/||T2|| : 0.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.130268 |
| 5 2 | 1 1 | 46 | | 0.396093 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.855568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.086722
Printed all double excitations greater than 0.180220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1498 %
Double Excitation Contribution : 6.8502 %
||T1||/||T2|| : 3.6876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.942224 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.159614 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.069417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193028
Printed all double excitations greater than 0.052346
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0914194765 2.4876504983
2 0.5155051964 14.0276099604
3 0.6944845731 18.8978865453
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.283160553472925
@@ 6 2 -198.859074833574198
@@ 6 3 -198.680095456880593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0463 %
Double Excitation Contribution (+/-): 0.1300 % / 3.8237 %
||T1||/||T2|| : 4.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.971879 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.177139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196006
Printed all double excitations greater than 0.039768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1834 %
Double Excitation Contribution (+/-): 1.9730 % / 60.8435 %
||T1||/||T2|| : 0.7694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.220463 |
| 1 6 | 4 1 | 115 | | -0.126142 |
| 5 2 | 1 1 | 46 | | 0.534360 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.742626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.121956
Printed all double excitations greater than 0.158514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8308 %
Double Excitation Contribution (+/-): 0.4456 % / 1.7236 %
||T1||/||T2|| : 6.7157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.948058 |
| 5 2 | 2 1 | 47 | | 0.249315 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.077891 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045866 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.041388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029456
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1054193360 2.8686060555
2 0.5937563755 16.1569328600
3 0.7135465161 19.4165884012
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.269160693921577
@@ 7 2 -198.780823654468918
@@ 7 3 -198.661033513838049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0732 %
Double Excitation Contribution : 18.9268 %
||T1||/||T2|| : 2.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.894771 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.404213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.180081
Printed all double excitations greater than 0.087010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8017 %
Double Excitation Contribution : 81.1983 %
||T1||/||T2|| : 0.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.130268 |
| 5 3 | 1 1 | 54 | | 0.396093 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.855568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.086722
Printed all double excitations greater than 0.180220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1498 %
Double Excitation Contribution : 6.8502 %
||T1||/||T2|| : 3.6876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.942224 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.159614 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.069417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193028
Printed all double excitations greater than 0.052346
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0914194765 2.4876504983
2 0.5155051964 14.0276099605
3 0.6944845731 18.8978865453
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.283160553472953
@@ 7 2 -198.859074833573374
@@ 7 3 -198.680095456881077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0463 %
Double Excitation Contribution (+/-): 0.1300 % / 3.8237 %
||T1||/||T2|| : 4.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.971879 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.177139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196006
Printed all double excitations greater than 0.039768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1834 %
Double Excitation Contribution (+/-): 1.9730 % / 60.8435 %
||T1||/||T2|| : 0.7694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.220463 |
| 1 7 | 4 1 | 123 | | -0.126142 |
| 5 3 | 1 1 | 54 | | 0.534360 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.742626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.121956
Printed all double excitations greater than 0.158514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8308 %
Double Excitation Contribution (+/-): 0.4456 % / 1.7236 %
||T1||/||T2|| : 6.7157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.948058 |
| 5 3 | 2 1 | 55 | | 0.249315 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.077891 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045866 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.041388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029456
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2836044145 7.7172686864
2 0.7542421099 20.5239718408
3 0.8092978872 22.0221157492
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.090975615443625
@@ 8 2 -198.620337920001958
@@ 8 3 -198.565282142727142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0631 %
Double Excitation Contribution : 99.9369 %
||T1||/||T2|| : 0.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.014097 |
| 3 6 | 1 1 | 71 | | -0.014097 |
| 6 3 | 1 1 | 40 | | -0.008691 |
| 7 2 | 1 1 | 25 | | 0.008691 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698917 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.005025
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9305 %
Double Excitation Contribution : 97.0695 %
||T1||/||T2|| : 0.1738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.114216 |
| 3 6 | 1 1 | 71 | | 0.114216 |
| 6 3 | 1 1 | 40 | | 0.037134 |
| 7 2 | 1 1 | 25 | | 0.037134 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.662602 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.662602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.034237
Printed all double excitations greater than 0.197048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8192 %
Double Excitation Contribution : 7.1808 %
||T1||/||T2|| : 3.5953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.672156 |
| 3 6 | 1 1 | 71 | | 0.672167 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.120923 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.120921 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | 26401 | 0.054953 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.056608 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | 48885 | 0.054952 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.056608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192685
Printed all double excitations greater than 0.053594
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2850937771 7.7577963049
2 0.6703702182 18.2417015696
3 0.7916173364 21.5410034873
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.089486252824884
@@ 8 2 -198.704209811766191
@@ 8 3 -198.582962693563360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2509 %
Double Excitation Contribution (+/-): 0.0721 % / 99.6770 %
||T1||/||T2|| : 0.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.028168 |
| 3 6 | 1 1 | 71 | | -0.028168 |
| 6 3 | 1 1 | 40 | | 0.017162 |
| 7 2 | 1 1 | 25 | | 0.017162 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698048 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.010017
Printed all double excitations greater than 0.199749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3256 %
Double Excitation Contribution (+/-): 0.1036 % / 97.5708 %
||T1||/||T2|| : 0.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.095158 |
| 3 6 | 1 1 | 71 | | 0.095158 |
| 6 3 | 1 1 | 40 | | -0.045159 |
| 7 2 | 1 1 | 25 | | 0.045159 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.664948 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.664948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.030500
Printed all double excitations greater than 0.197661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0463 %
Double Excitation Contribution (+/-): 0.4058 % / 1.5479 %
||T1||/||T2|| : 7.0842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.682276 |
| 3 6 | 1 1 | 71 | | 0.682276 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.059671 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.059671 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.034051 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.034051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027955
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3745800299366238
Iter. 1: Coupled cluster CC3 energy : -199.4084965992477692
Iter. 2: Coupled cluster CC3 energy : -199.4043464215070287
Iter. 3: Coupled cluster CC3 energy : -199.4089802492075876
Iter. 4: Coupled cluster CC3 energy : -199.4095026444223038
Iter. 5: Coupled cluster CC3 energy : -199.4094391006141791
Iter. 6: Coupled cluster CC3 energy : -199.4094921027734983
Iter. 7: Coupled cluster CC3 energy : -199.4094784648888492
Iter. 8: Coupled cluster CC3 energy : -199.4094671412567266
Iter. 9: Coupled cluster CC3 energy : -199.4094740938149641
Iter. 10: Coupled cluster CC3 energy : -199.4094716974647099
Iter. 11: Coupled cluster CC3 energy : -199.4094746117809791
Iter. 12: Coupled cluster CC3 energy : -199.4094747532698477
Iter. 13: Coupled cluster CC3 energy : -199.4094752579782153
Iter. 14: Coupled cluster CC3 energy : -199.4094743847477957
Iter. 15: Coupled cluster CC3 energy : -199.4094745791196033
Iter. 16: Coupled cluster CC3 energy : -199.4094747240961851
Iter. 17: Coupled cluster CC3 energy : -199.4094747979937097
Iter. 18: Coupled cluster CC3 energy : -199.4094747939115280
CC3 energy converged to within 0.10D-07 is -199.409474793912
Final 2-norm of the CC vector function: 1.29547501D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6900720290
Total RSTAR energy: -199.3745800299
Total CC3 energy: -199.4094747939
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.629472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1251483610 3.4054601332
2 0.1292219244 3.5163074337
3 0.4966625093 13.5148743641
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.284326432957187
@@ 1 2 -199.280252869492188
@@ 1 3 -198.912812284578962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4055 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 2 | 1 1 | 82 | | -0.009933 |
| 3 3 | 1 1 | 97 | | 0.009933 |
| 6 6 | 1 1 | 168 | | 0.010526 |
| 6 6 | 5 1 | 172 | | -0.004880 |
| 7 7 | 1 1 | 183 | | -0.010526 |
| 7 7 | 5 1 | 187 | | 0.004880 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.561689 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.561689 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.401455 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.401455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.004732
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0722 %
Double Excitation Contribution : 99.9278 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010186 |
| 3 3 | 1 1 | 97 | | 0.010186 |
| 5 5 | 1 2 | 140 | | 0.011418 |
| 6 6 | 1 1 | 168 | | -0.010788 |
| 7 7 | 1 1 | 183 | | -0.010788 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.548379 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.548379 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.418985 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.418985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.005374
Printed all double excitations greater than 0.199928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4309 %
Double Excitation Contribution : 92.5691 %
||T1||/||T2|| : 0.2833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.121922 |
| 1 1 | 4 3 | 58 | | 0.097782 |
| 5 5 | 1 2 | 140 | | 0.206177 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.192605 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.192605 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.780279 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.282538 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.282538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.054519
Printed all double excitations greater than 0.192426
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= 0.496663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129031 3.511117
2 0.133000 3.619116
3 0.502018 13.660612
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= 0.502018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128879 3.506985
2 0.132854 3.615151
3 0.501811 13.654980
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= 0.501811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128885 3.507141
2 0.132860 3.615304
3 0.501818 13.655161
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.907656831445877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5071 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 2 | 1 1 | 82 | | -0.010114 |
| 3 3 | 1 1 | 97 | | 0.010114 |
| 6 6 | 1 1 | 168 | | 0.010676 |
| 6 6 | 5 1 | 172 | | -0.004879 |
| 7 7 | 1 1 | 183 | | -0.010676 |
| 7 7 | 5 1 | 187 | | 0.004879 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.560545 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.560545 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.402855 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.402855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.004791
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0737 %
Double Excitation Contribution : 99.9263 %
||T1||/||T2|| : 0.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010374 |
| 3 3 | 1 1 | 97 | | 0.010374 |
| 5 5 | 1 2 | 140 | | 0.011430 |
| 6 6 | 1 1 | 168 | | -0.010942 |
| 7 7 | 1 1 | 183 | | -0.010942 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.547729 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.547729 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.419662 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.419662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.005429
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6615 %
Double Excitation Contribution : 92.3385 %
||T1||/||T2|| : 0.2880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.124836 |
| 1 1 | 4 3 | 58 | | 0.099463 |
| 5 5 | 1 2 | 140 | | 0.208695 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.789369 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.272286 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.272286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.055359
Printed all double excitations greater than 0.192186
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= 0.132860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138563 3.770481
2 0.142309 3.872438
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= 0.142309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138333 3.764231
2 0.142085 3.866342
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= 0.142085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138338 3.764377
2 0.142091 3.866485
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 -199.267384067034811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0608 %
Double Excitation Contribution : 99.9392 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.010544 |
| 3 3 | 1 1 | 97 | | 0.010544 |
| 6 6 | 1 1 | 168 | | 0.011039 |
| 7 7 | 1 1 | 183 | | -0.011039 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.558060 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.558060 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.405850 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.405850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.004933
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0773 %
Double Excitation Contribution : 99.9227 %
||T1||/||T2|| : 0.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010806 |
| 3 3 | 1 1 | 97 | | 0.010806 |
| 5 5 | 1 2 | 140 | | 0.011509 |
| 6 6 | 1 1 | 168 | | -0.011274 |
| 7 7 | 1 1 | 183 | | -0.011274 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.546295 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.546295 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.421148 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.421148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.005559
Printed all double excitations greater than 0.199923
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138428 3.766817
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.271046804658369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0608 %
Double Excitation Contribution : 99.9392 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.010544 |
| 3 3 | 1 1 | 97 | | 0.010544 |
| 6 6 | 1 1 | 168 | | 0.011039 |
| 7 7 | 1 1 | 183 | | -0.011039 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.558060 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.558060 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.405850 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.405850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.004933
Printed all double excitations greater than 0.199939
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.832256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7832223515 21.3125643285
2 0.7923530044 21.5610220322
3 0.8046991952 21.8969789739
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.626252442411669
@@ 1 2 -198.617121789528028
@@ 1 3 -198.604775598715975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6279 %
Double Excitation Contribution (+/-): 10.7371 % / 21.6350 %
||T1||/||T2|| : 1.4454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.183355 |
| 2 2 | 1 1 | 82 | | 0.273460 |
| 3 3 | 1 1 | 97 | | 0.273460 |
| 5 5 | 1 2 | 140 | | 0.659952 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.223360 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.194476 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.223360 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.194476 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.214873 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.214873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.164472
Printed all double excitations greater than 0.113793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9123 %
Double Excitation Contribution (+/-): 2.9954 % / 12.0923 %
||T1||/||T2|| : 2.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.524696 |
| 3 3 | 1 1 | 97 | | 0.524696 |
| 5 5 | 1 2 | 140 | | 0.366262 |
| 6 6 | 1 1 | 168 | | 0.261580 |
| 7 7 | 1 1 | 183 | | 0.261580 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.111444 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.145912 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.111444 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.145912 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.142562 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.142562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.184296
Printed all double excitations greater than 0.077686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0402 %
Double Excitation Contribution (+/-): 1.2765 % / 4.6834 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.569699 |
| 2 2 | 1 1 | 82 | | 0.338965 |
| 3 3 | 1 1 | 97 | | 0.338965 |
| 5 5 | 1 2 | 140 | | -0.557552 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.064172 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.064172 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.108946 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.068824 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.067238 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.067238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048826
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= 0.804699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.783872 21.330246
2 0.792738 21.571507
3 0.804907 21.902631
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= 0.804907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.783868 21.330133
2 0.792736 21.571448
3 0.804906 21.902607
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 -198.604568781073112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0968 %
Double Excitation Contribution (+/-): 9.5507 % / 19.3525 %
||T1||/||T2|| : 1.5684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.186898 |
| 2 2 | 1 1 | 82 | | 0.290417 |
| 3 3 | 1 1 | 97 | | 0.290417 |
| 5 5 | 1 2 | 140 | | 0.666307 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.210247 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.181138 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.210247 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.181138 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.200827 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.200827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.168638
Printed all double excitations greater than 0.107523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4188 %
Double Excitation Contribution (+/-): 3.4538 % / 13.1275 %
||T1||/||T2|| : 2.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.528575 |
| 3 3 | 1 1 | 97 | | 0.528575 |
| 5 5 | 1 2 | 140 | | 0.334571 |
| 6 6 | 1 1 | 168 | | 0.263182 |
| 7 7 | 1 1 | 183 | | 0.263182 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.120703 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.154403 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.120703 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.154403 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.151628 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.151628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.182668
Printed all double excitations greater than 0.081440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8148 %
Double Excitation Contribution (+/-): 1.3500 % / 4.8352 %
||T1||/||T2|| : 3.8946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.570860 |
| 2 2 | 1 1 | 82 | | 0.335148 |
| 3 3 | 1 1 | 97 | | 0.335148 |
| 5 5 | 1 2 | 140 | | -0.560062 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.067067 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.067067 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.109224 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.068937 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.070638 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.070638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.193716
Printed all double excitations greater than 0.049740
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= 0.792736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784140 21.337529
2 0.792912 21.576247
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= 0.792912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784137 21.337450
2 0.792911 21.576210
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.616563652351374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5467 %
Double Excitation Contribution (+/-): 9.0479 % / 18.4053 %
||T1||/||T2|| : 1.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.188063 |
| 2 2 | 1 1 | 82 | | 0.297710 |
| 3 3 | 1 1 | 97 | | 0.297710 |
| 5 5 | 1 2 | 140 | | 0.668475 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.204446 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.175323 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.204446 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.175323 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.194700 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.194700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.170349
Printed all double excitations greater than 0.104792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7084 %
Double Excitation Contribution (+/-): 3.6784 % / 13.6132 %
||T1||/||T2|| : 2.1870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.530139 |
| 3 3 | 1 1 | 97 | | 0.530139 |
| 5 5 | 1 2 | 140 | | 0.319397 |
| 6 6 | 1 1 | 168 | | 0.263718 |
| 7 7 | 1 1 | 183 | | 0.263718 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.124993 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.158178 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.124993 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.158178 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.155707 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.155707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.181888
Printed all double excitations greater than 0.083166
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.784137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784326 21.342583
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.784326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784324 21.342541
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.625150837844501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5719 %
Double Excitation Contribution (+/-): 8.6992 % / 17.7289 %
||T1||/||T2|| : 1.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.189071 |
| 2 2 | 1 1 | 82 | | 0.302760 |
| 3 3 | 1 1 | 97 | | 0.302760 |
| 5 5 | 1 2 | 140 | | 0.669955 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.200315 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.171038 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.200315 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.171038 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.103603 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.190204 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.190204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.171548
Printed all double excitations greater than 0.102816
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.760585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0550089059 1.4968684731
2 0.4918480107 13.3838651914
3 0.7550288709 20.5453806969
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.354465888022617
@@ 2 2 -198.917626783234795
@@ 2 3 -198.654445922967653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6286 %
Double Excitation Contribution : 22.3714 %
||T1||/||T2|| : 1.8628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.875317 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.442923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.176214
Printed all double excitations greater than 0.094597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1230 %
Double Excitation Contribution : 81.8770 %
||T1||/||T2|| : 0.4705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.086380 |
| 5 6 | 1 1 | 111 | | 0.406627 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.865444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.085142
Printed all double excitations greater than 0.180972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2830 %
Double Excitation Contribution : 13.7170 %
||T1||/||T2|| : 2.5080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.823303 |
| 5 6 | 2 1 | 112 | | 0.421594 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.169106 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.227188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.185777
Printed all double excitations greater than 0.074073
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= 0.755029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055048 1.497932
2 0.492053 13.389445
3 0.755040 20.545676
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.654435083227412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6422 %
Double Excitation Contribution : 22.3578 %
||T1||/||T2|| : 1.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.875396 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.442775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.176230
Printed all double excitations greater than 0.094568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1174 %
Double Excitation Contribution : 81.8826 %
||T1||/||T2|| : 0.4704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.086425 |
| 5 6 | 1 1 | 111 | | 0.406540 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.865452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.085129
Printed all double excitations greater than 0.180978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3010 %
Double Excitation Contribution : 13.6990 %
||T1||/||T2|| : 2.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.823394 |
| 5 6 | 2 1 | 112 | | 0.421628 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.168976 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.226979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.185797
Printed all double excitations greater than 0.074024
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= 0.492053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056777 1.544967
2 0.500963 13.631898
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= 0.500963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056720 1.543438
2 0.500685 13.624324
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= 0.500685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056722 1.543484
2 0.500694 13.624567
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.908781159391935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2093 %
Double Excitation Contribution : 21.7907 %
||T1||/||T2|| : 1.8945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.878616 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.436582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.176872
Printed all double excitations greater than 0.093361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8745 %
Double Excitation Contribution : 82.1255 %
||T1||/||T2|| : 0.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.088587 |
| 5 6 | 1 1 | 111 | | 0.402669 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.865891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.084556
Printed all double excitations greater than 0.181246
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.056722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059255 1.612407
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059242 1.612056
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.350232822807584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9936 %
Double Excitation Contribution : 21.0064 %
||T1||/||T2|| : 1.9392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.883049 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.427865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.177757
Printed all double excitations greater than 0.091665
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.727888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0344590955 0.9376796868
2 0.4144730524 11.2783854735
3 0.7203922077 19.6028691444
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.375015698424079
@@ 2 2 -198.995001741512340
@@ 2 3 -198.689082586253505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1500 %
Double Excitation Contribution (+/-): 0.1543 % / 4.6957 %
||T1||/||T2|| : 4.4293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.966925 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.196342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195090
Printed all double excitations greater than 0.044046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5753 %
Double Excitation Contribution (+/-): 2.7447 % / 62.6800 %
||T1||/||T2|| : 0.7270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.145963 |
| 5 6 | 1 1 | 111 | | 0.549054 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.762399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.117601
Printed all double excitations greater than 0.161771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3566 %
Double Excitation Contribution (+/-): 0.3827 % / 4.2607 %
||T1||/||T2|| : 4.5317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.800549 |
| 5 6 | 2 1 | 112 | | 0.544281 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.126483 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.072540 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.088501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043097
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= 0.720392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034499 0.938762
2 0.414766 11.286366
3 0.720410 19.603356
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.689064696042635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1547 %
Double Excitation Contribution (+/-): 0.1543 % / 4.6909 %
||T1||/||T2|| : 4.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.966950 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.196229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5679 %
Double Excitation Contribution (+/-): 2.7452 % / 62.6869 %
||T1||/||T2|| : 0.7268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.146087 |
| 5 6 | 1 1 | 111 | | 0.548933 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.762411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.117589
Printed all double excitations greater than 0.161780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3657 %
Double Excitation Contribution (+/-): 0.3824 % / 4.2519 %
||T1||/||T2|| : 4.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.800588 |
| 5 6 | 2 1 | 112 | | 0.544304 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.126312 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.072451 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.088395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043055
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= 0.414766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035977 0.978984
2 0.425612 11.581486
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= 0.425612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035929 0.977682
2 0.425260 11.571924
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= 0.425260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035930 0.977706
2 0.425271 11.572219
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.984203555997169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3216 %
Double Excitation Contribution (+/-): 0.1539 % / 4.5244 %
||T1||/||T2|| : 4.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.967834 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.192282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2742 %
Double Excitation Contribution (+/-): 2.7603 % / 62.9655 %
||T1||/||T2|| : 0.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.150903 |
| 5 6 | 1 1 | 111 | | 0.544026 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.763115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.117088
Printed all double excitations greater than 0.162143
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.035930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037591 1.022905
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037590 1.022879
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 -199.371884677747516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4927 %
Double Excitation Contribution (+/-): 0.1536 % / 4.3537 %
||T1||/||T2|| : 4.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.968735 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.188143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042461
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.760585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0550089059 1.4968684731
2 0.4918480107 13.3838651914
3 0.7550288709 20.5453806969
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.354465888022645
@@ 3 2 -198.917626783234823
@@ 3 3 -198.654445922967682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6286 %
Double Excitation Contribution : 22.3714 %
||T1||/||T2|| : 1.8628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.875317 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.442923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.176214
Printed all double excitations greater than 0.094597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1230 %
Double Excitation Contribution : 81.8770 %
||T1||/||T2|| : 0.4705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.086380 |
| 5 7 | 1 1 | 119 | | 0.406627 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.865444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.085142
Printed all double excitations greater than 0.180972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2830 %
Double Excitation Contribution : 13.7170 %
||T1||/||T2|| : 2.5080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.823303 |
| 5 7 | 2 1 | 120 | | 0.421594 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.169106 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.227188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.185777
Printed all double excitations greater than 0.074073
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= 0.755029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055048 1.497932
2 0.492053 13.389445
3 0.755040 20.545676
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.654435083227440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6422 %
Double Excitation Contribution : 22.3578 %
||T1||/||T2|| : 1.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.875396 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.442775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.176230
Printed all double excitations greater than 0.094568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1174 %
Double Excitation Contribution : 81.8826 %
||T1||/||T2|| : 0.4704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.086425 |
| 5 7 | 1 1 | 119 | | 0.406540 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.865452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.085129
Printed all double excitations greater than 0.180978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3010 %
Double Excitation Contribution : 13.6990 %
||T1||/||T2|| : 2.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.823394 |
| 5 7 | 2 1 | 120 | | 0.421628 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.168976 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.226979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.185797
Printed all double excitations greater than 0.074024
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= 0.492053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056777 1.544967
2 0.500963 13.631898
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= 0.500963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056720 1.543438
2 0.500685 13.624324
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= 0.500685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056722 1.543484
2 0.500694 13.624567
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.908781159391964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2093 %
Double Excitation Contribution : 21.7907 %
||T1||/||T2|| : 1.8945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.878616 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.436582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.176872
Printed all double excitations greater than 0.093361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8745 %
Double Excitation Contribution : 82.1255 %
||T1||/||T2|| : 0.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.088587 |
| 5 7 | 1 1 | 119 | | 0.402669 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.865891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.084556
Printed all double excitations greater than 0.181246
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.056722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059255 1.612407
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059242 1.612056
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.350232822807584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9936 %
Double Excitation Contribution : 21.0064 %
||T1||/||T2|| : 1.9392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.883049 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.427865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.177757
Printed all double excitations greater than 0.091665
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.727888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0344590955 0.9376796868
2 0.4144730524 11.2783854735
3 0.7203922077 19.6028691444
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.375015698424079
@@ 3 2 -198.995001741512368
@@ 3 3 -198.689082586253534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1500 %
Double Excitation Contribution (+/-): 0.1543 % / 4.6957 %
||T1||/||T2|| : 4.4293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.966925 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.196342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195090
Printed all double excitations greater than 0.044046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5753 %
Double Excitation Contribution (+/-): 2.7447 % / 62.6800 %
||T1||/||T2|| : 0.7270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.145963 |
| 5 7 | 1 1 | 119 | | 0.549054 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.762399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.117601
Printed all double excitations greater than 0.161771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3566 %
Double Excitation Contribution (+/-): 0.3827 % / 4.2607 %
||T1||/||T2|| : 4.5317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.800549 |
| 5 7 | 2 1 | 120 | | 0.544281 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.126483 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.072540 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.088501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043097
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= 0.720392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034499 0.938762
2 0.414766 11.286366
3 0.720410 19.603356
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.689064696042664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1547 %
Double Excitation Contribution (+/-): 0.1543 % / 4.6909 %
||T1||/||T2|| : 4.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.966950 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.196229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5679 %
Double Excitation Contribution (+/-): 2.7452 % / 62.6869 %
||T1||/||T2|| : 0.7268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.146087 |
| 5 7 | 1 1 | 119 | | 0.548933 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.762411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.117589
Printed all double excitations greater than 0.161780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3657 %
Double Excitation Contribution (+/-): 0.3824 % / 4.2519 %
||T1||/||T2|| : 4.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.800588 |
| 5 7 | 2 1 | 120 | | 0.544304 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.126312 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.072451 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.088395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043055
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= 0.414766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035977 0.978984
2 0.425612 11.581486
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= 0.425612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035929 0.977682
2 0.425260 11.571924
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= 0.425260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035930 0.977706
2 0.425271 11.572219
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.984203555997198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3216 %
Double Excitation Contribution (+/-): 0.1539 % / 4.5244 %
||T1||/||T2|| : 4.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.967834 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.192282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2742 %
Double Excitation Contribution (+/-): 2.7603 % / 62.9655 %
||T1||/||T2|| : 0.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.150903 |
| 5 7 | 1 1 | 119 | | 0.544026 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.763115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.117088
Printed all double excitations greater than 0.162143
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.035930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037591 1.022905
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037590 1.022879
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 -199.371884677747516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4927 %
Double Excitation Contribution (+/-): 0.1536 % / 4.3537 %
||T1||/||T2|| : 4.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.968735 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.188143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042461
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
3 8.50030355D-01 4.01166730D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11795029
2 0.49010402
3 0.85003035
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00401167
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.854748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1179503057 3.2095910864
2 0.4901051528 13.3364396166
3 0.8001515738 21.7732319017
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.291524488198945
@@ 4 2 -198.919369641094903
@@ 4 3 -198.609323220079887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2096 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 | 40 | | -0.006839 |
| 3 2 | 1 1 | 25 | | -0.006839 |
| 6 7 | 1 1 | 86 | | 0.007297 |
| 6 7 | 5 1 | 90 | | -0.003494 |
| 7 6 | 1 1 | 71 | | 0.007297 |
| 7 6 | 5 1 | 75 | | -0.003494 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.806940 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.569845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.003297
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0634 %
Double Excitation Contribution : 99.9366 %
||T1||/||T2|| : 0.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.014015 |
| 3 2 | 1 1 | 25 | | -0.014015 |
| 6 7 | 1 1 | 86 | | -0.007898 |
| 7 6 | 1 1 | 71 | | -0.007898 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.563426 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.798606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.005038
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1649 %
Double Excitation Contribution : 99.8351 %
||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 | 40 | | 0.024837 |
| 3 2 | 1 1 | 25 | | -0.024837 |
| 6 7 | 1 1 | 86 | | 0.013490 |
| 7 6 | 1 1 | 71 | | -0.013490 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.473718 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.473718 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494330 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.008122
Printed all double excitations greater than 0.199835
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= 0.800152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119773 3.259187
2 0.495123 13.472994
3 0.802181 21.828442
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= 0.802181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119706 3.257370
2 0.494941 13.468030
3 0.802106 21.826425
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.607368393090837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.006908 |
| 3 2 | 1 1 | 25 | | -0.006908 |
| 6 7 | 1 1 | 86 | | 0.007362 |
| 6 7 | 5 1 | 90 | | -0.003492 |
| 7 6 | 1 1 | 71 | | 0.007362 |
| 7 6 | 5 1 | 75 | | -0.003492 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.806058 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.571014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.003321
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0666 %
Double Excitation Contribution : 99.9334 %
||T1||/||T2|| : 0.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.014397 |
| 3 2 | 1 1 | 25 | | -0.014397 |
| 6 7 | 1 1 | 86 | | -0.008164 |
| 7 6 | 1 1 | 71 | | -0.008164 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.564171 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.797397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.005163
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1811 %
Double Excitation Contribution : 99.8189 %
||T1||/||T2|| : 0.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.026131 |
| 3 2 | 1 1 | 25 | | -0.026131 |
| 6 7 | 1 1 | 86 | | 0.014009 |
| 7 6 | 1 1 | 71 | | -0.014009 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.474042 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.474042 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.493841 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.493841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.008511
Printed all double excitations greater than 0.199819
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= 0.494941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129079 3.512429
2 0.519321 14.131457
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= 0.519321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128385 3.493544
2 0.517594 14.084440
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= 0.517594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128435 3.494889
2 0.517717 14.087801
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= 0.517717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128431 3.494793
2 0.517708 14.087559
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.891766514029399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0293 %
Double Excitation Contribution : 99.9707 %
||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 3 | 1 1 | 40 | | -0.007220 |
| 3 2 | 1 1 | 25 | | -0.007220 |
| 6 7 | 1 1 | 86 | | 0.007618 |
| 6 7 | 5 1 | 90 | | -0.003490 |
| 7 6 | 1 1 | 71 | | 0.007618 |
| 7 6 | 5 1 | 75 | | -0.003490 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.802179 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.576099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.003421
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0835 %
Double Excitation Contribution : 99.9165 %
||T1||/||T2|| : 0.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.016273 |
| 3 2 | 1 1 | 25 | | -0.016273 |
| 6 7 | 1 1 | 86 | | -0.009436 |
| 7 6 | 1 1 | 71 | | -0.009436 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.567265 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.791969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.005780
Printed all double excitations greater than 0.199916
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138669 3.773375
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138420 3.766611
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138426 3.766776
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 -199.271048312442332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||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 3 | 1 1 | 40 | | -0.007546 |
| 3 2 | 1 1 | 25 | | -0.007546 |
| 6 7 | 1 1 | 86 | | 0.007899 |
| 7 6 | 1 1 | 71 | | 0.007899 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.798540 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.580799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.003530
Printed all double excitations greater than 0.199969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.832253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1124277674 3.0593151759
2 0.4056354182 11.0379012142
3 0.7870682397 21.4172162704
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.297047026463247
@@ 4 2 -199.003839375696828
@@ 4 3 -198.622406554192821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1043 %
Double Excitation Contribution (+/-): 0.0749 % / 99.8208 %
||T1||/||T2|| : 0.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.012631 |
| 3 2 | 1 1 | 25 | | -0.012632 |
| 6 7 | 1 1 | 86 | | -0.014765 |
| 6 7 | 5 1 | 90 | | 0.007226 |
| 7 6 | 1 1 | 71 | | 0.014765 |
| 7 6 | 5 1 | 75 | | -0.007226 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.840665 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.517024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.006458
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1828 %
Double Excitation Contribution (+/-): 0.0886 % / 99.7286 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.024100 |
| 3 2 | 1 1 | 25 | | -0.024100 |
| 6 7 | 1 1 | 86 | | 0.011217 |
| 7 6 | 1 1 | 71 | | -0.011217 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.510565 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.833297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.008550
Printed all double excitations greater than 0.199817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0358 %
Double Excitation Contribution (+/-): 31.8938 % / 68.0704 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 46 | | 0.004606 |
| 3 2 | 7 1 | 31 | | 0.004606 |
| 6 7 | 1 1 | 86 | | -0.010931 |
| 7 6 | 1 1 | 71 | | -0.010852 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.389210 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.383178 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.389239 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.381459 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.402011 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.403823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.003786
Printed all double excitations greater than 0.199964
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= 0.787068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114028 3.102861
2 0.409860 11.152848
3 0.788756 21.463146
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= 0.788756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113969 3.101260
2 0.409705 11.148634
3 0.788694 21.461454
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.620780864424290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1055 %
Double Excitation Contribution (+/-): 0.0747 % / 99.8198 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.012741 |
| 3 2 | 1 1 | 25 | | -0.012741 |
| 6 7 | 1 1 | 86 | | -0.014874 |
| 6 7 | 5 1 | 90 | | 0.007221 |
| 7 6 | 1 1 | 71 | | 0.014874 |
| 7 6 | 5 1 | 75 | | -0.007221 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.839388 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.519010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.006496
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1899 %
Double Excitation Contribution (+/-): 0.0886 % / 99.7215 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.024602 |
| 3 2 | 1 1 | 25 | | -0.024601 |
| 6 7 | 1 1 | 86 | | 0.011587 |
| 7 6 | 1 1 | 71 | | -0.011587 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.512192 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.831736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.008715
Printed all double excitations greater than 0.199810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0374 %
Double Excitation Contribution (+/-): 31.8091 % / 68.1535 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 46 | | 0.004610 |
| 3 2 | 7 1 | 31 | | 0.004611 |
| 6 7 | 1 1 | 86 | | -0.011242 |
| 7 6 | 1 1 | 71 | | -0.011167 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.388645 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.383721 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.388685 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.381740 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.401968 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.404093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.003868
Printed all double excitations greater than 0.199963
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= 0.409705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125933 3.426807
2 0.439649 11.963469
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= 0.439649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125071 3.403345
2 0.437585 11.907289
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= 0.437585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125130 3.404970
2 0.437728 11.911195
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= 0.437728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125126 3.404857
2 0.437718 11.910922
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.971756453251857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1136 %
Double Excitation Contribution (+/-): 0.0733 % / 99.8131 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.013464 |
| 3 2 | 1 1 | 25 | | -0.013464 |
| 6 7 | 1 1 | 86 | | -0.015546 |
| 6 7 | 5 1 | 90 | | 0.007191 |
| 7 6 | 1 1 | 71 | | 0.015546 |
| 7 6 | 5 1 | 75 | | -0.007191 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.831329 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.531298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.006742
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2439 %
Double Excitation Contribution (+/-): 0.0889 % / 99.6672 %
||T1||/||T2|| : 0.0494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.028125 |
| 3 2 | 1 1 | 25 | | -0.028125 |
| 6 7 | 1 1 | 86 | | 0.014145 |
| 7 6 | 1 1 | 71 | | -0.014145 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.521993 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.821672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.009877
Printed all double excitations greater than 0.199756
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133563 3.634427
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133350 3.628626
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133355 3.628773
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 -199.276119849825477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1193 %
Double Excitation Contribution (+/-): 0.0724 % / 99.8083 %
||T1||/||T2|| : 0.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.013954 |
| 3 2 | 1 1 | 25 | | -0.013954 |
| 6 7 | 1 1 | 86 | | -0.015995 |
| 6 7 | 5 1 | 90 | | 0.007179 |
| 7 6 | 1 1 | 71 | | 0.015995 |
| 7 6 | 5 1 | 75 | | -0.007179 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.826438 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.538547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.006908
Printed all double excitations greater than 0.199881
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.791487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4135482472 11.2532202435
2 0.4842906263 13.1782183008
3 0.5672134372 15.4346627688
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.995926546727560
@@ 5 2 -198.925184167638605
@@ 5 3 -198.842261356709116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0295 %
Double Excitation Contribution : 13.9705 %
||T1||/||T2|| : 2.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.887890 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.086650 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.219275 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.219275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.185504
Printed all double excitations greater than 0.074754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0666 %
Double Excitation Contribution : 99.9334 %
||T1||/||T2|| : 0.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.013838 |
| 3 7 | 1 1 | 184 | | -0.013838 |
| 6 2 | 1 1 | 85 | | 0.008985 |
| 7 3 | 1 1 | 100 | | -0.008985 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.690293 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.690293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.005159
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2758 %
Double Excitation Contribution : 89.7242 %
||T1||/||T2|| : 0.3384
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 | | 0.115210 |
| 5 1 | 1 3 | 57 | | 0.288626 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.640117 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.640117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.064112
Printed all double excitations greater than 0.189446
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= 0.567213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420084 11.431056
2 0.502857 13.683442
3 0.582636 15.854341
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= 0.582636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419684 11.420170
2 0.501686 13.651558
3 0.581660 15.827766
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= 0.581660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419707 11.420801
2 0.501761 13.653605
3 0.581722 15.829463
Converged root to diff. -0.000062 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.827752714089343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9329 %
Double Excitation Contribution : 13.0671 %
||T1||/||T2|| : 2.5793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.889669 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.089405 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.207205 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.207205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.186476
Printed all double excitations greater than 0.072297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0801 %
Double Excitation Contribution : 99.9199 %
||T1||/||T2|| : 0.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.015507 |
| 3 7 | 1 1 | 184 | | -0.015507 |
| 6 2 | 1 1 | 85 | | 0.009796 |
| 7 3 | 1 1 | 100 | | -0.009796 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.688873 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.688873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.005659
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1488 %
Double Excitation Contribution : 90.8512 %
||T1||/||T2|| : 0.3173
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 | | 0.118938 |
| 5 1 | 1 3 | 57 | | 0.267406 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.643222 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.643222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.060494
Printed all double excitations greater than 0.190632
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= 0.501761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421721 11.475603
2 0.507682 13.814740
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= 0.507682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421576 11.471662
2 0.507256 13.803131
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= 0.507256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421585 11.471917
2 0.507287 13.803976
Converged root to diff. -0.000031 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.902187990327263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1928 %
Double Excitation Contribution : 12.8072 %
||T1||/||T2|| : 2.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.890096 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.090224 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.203579 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.203579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.186754
Printed all double excitations greater than 0.071574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0848 %
Double Excitation Contribution : 99.9152 %
||T1||/||T2|| : 0.0291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.016053 |
| 3 7 | 1 1 | 184 | | -0.016053 |
| 6 2 | 1 1 | 85 | | 0.010064 |
| 7 3 | 1 1 | 100 | | -0.010064 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.688415 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.688415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.005824
Printed all double excitations greater than 0.199915
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423588 11.526414
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.423588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423547 11.525312
Converged root to diff. 0.000040 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.985927350378404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4613 %
Double Excitation Contribution : 12.5387 %
||T1||/||T2|| : 2.6411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.890480 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.091052 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.199763 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.199763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.187041
Printed all double excitations greater than 0.070820
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.286095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0794551193 2.1620837793
2 0.1444646708 3.9310836608
3 0.1456999696 3.9646978521
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.330019674588698
@@ 5 2 -199.265010123150404
@@ 5 3 -199.263774824313600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4350 %
Double Excitation Contribution (+/-): 0.1125 % / 0.4524 %
||T1||/||T2|| : 13.2666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.986819 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003093 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008783 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008340 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010043 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008697 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004688 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005529 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005796 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.008079 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003681 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.008079 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003681 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010538 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005344 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007351 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003424 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004624 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004624 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006904 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003710 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010236 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011689 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005146 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.005057 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005025 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003280 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003400 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003930 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003371 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.003014 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003291 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003605 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004546 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003883 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006804 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003883 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006804 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003291 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003605 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004546 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004148 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010247 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005199 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003340 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004260 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003168 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003949 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003337 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005199 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003340 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004260 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003168 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003949 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003337 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003450 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003397 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003476 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004189 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005517 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003884 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004908 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003882 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004964 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003604 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003216 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004016 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003931 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004035 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.007197 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004189 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005517 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003884 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004908 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003882 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004964 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003604 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003476 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003216 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004016 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004035 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.007197 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003931 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007677 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003535 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004713 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003656 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009295 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003978 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003528 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003133 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013792 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003938 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.004121 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007677 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003535 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004713 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003656 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009295 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003978 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003528 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003133 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013792 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003938 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.004121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.003007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1331 %
Double Excitation Contribution (+/-): 0.0703 % / 99.7966 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.018909 |
| 3 7 | 1 1 | 184 | | -0.018909 |
| 6 2 | 1 1 | 85 | | -0.012793 |
| 7 3 | 1 1 | 100 | | 0.012793 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697955 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.007297
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 3.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7058 %
Double Excitation Contribution (+/-): 0.0698 % / 99.2245 %
||T1||/||T2|| : 0.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.018197 |
| 3 7 | 1 1 | 184 | | -0.018197 |
| 5 1 | 1 3 | 57 | | -0.074854 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.695922 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.016802
Printed all double excitations greater than 0.199293
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= 0.145700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079628 2.166775
2 0.147852 4.023248
3 0.149075 4.056535
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= 0.149075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079624 2.166693
2 0.147773 4.021097
3 0.148996 4.054391
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.260478651676635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4398 %
Double Excitation Contribution (+/-): 0.1123 % / 0.4479 %
||T1||/||T2|| : 13.3232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.986832 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003092 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008760 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008318 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010026 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008687 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004681 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005526 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005793 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.008074 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003686 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.008074 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003686 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010525 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005333 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007331 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003425 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004610 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004610 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006894 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003704 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010211 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011676 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005142 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.005053 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005022 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003278 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003390 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003923 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003366 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.003011 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003270 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003593 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004532 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003883 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006791 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003883 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006791 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003270 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003593 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004532 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004154 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010223 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005205 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003329 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004261 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003164 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003955 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005205 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003329 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004261 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003164 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003955 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003452 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003402 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003477 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004170 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005514 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003874 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004916 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003876 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004972 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003599 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003214 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004016 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003926 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004030 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.007179 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004170 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005514 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003874 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004916 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003876 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004972 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003599 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003477 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003214 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004016 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004030 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.007179 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003926 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007652 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003532 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004701 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003649 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009263 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003978 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003518 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003127 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013134 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003859 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.004116 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007652 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003532 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004701 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003649 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009263 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003978 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003518 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003127 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013134 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003859 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.004116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1362 %
Double Excitation Contribution (+/-): 0.0699 % / 99.7939 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.019200 |
| 3 7 | 1 1 | 184 | | -0.019200 |
| 6 2 | 1 1 | 85 | | -0.012936 |
| 7 3 | 1 1 | 100 | | 0.012936 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697911 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.007380
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6614 %
Double Excitation Contribution (+/-): 0.0694 % / 99.2692 %
||T1||/||T2|| : 0.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.018524 |
| 3 7 | 1 1 | 184 | | -0.018524 |
| 5 1 | 1 3 | 57 | | -0.071663 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696044 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.016266
Printed all double excitations greater than 0.199337
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= 0.147773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079626 2.166724
2 0.147803 4.021928
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.261671671824132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4398 %
Double Excitation Contribution (+/-): 0.1123 % / 0.4479 %
||T1||/||T2|| : 13.3232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.986832 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003092 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008760 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008318 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010026 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008687 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004681 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005526 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005793 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.008074 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003686 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.008074 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003686 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010525 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005333 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007331 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003425 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004610 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004610 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006894 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003704 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010211 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011676 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005142 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.005053 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005022 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003278 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003390 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003923 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003366 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.003011 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003270 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003593 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004532 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003883 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006791 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003883 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006791 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003270 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003593 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004532 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004154 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010223 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005205 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003329 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004261 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003164 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003955 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005205 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003329 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004261 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003164 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003955 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003452 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003402 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003477 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004170 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005514 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003874 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004916 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003876 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004972 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003599 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003214 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004016 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003926 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004030 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.007179 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004170 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005514 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003874 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004916 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003876 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004972 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003599 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003477 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003214 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004016 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004030 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.007179 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003926 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007652 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003532 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004701 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003649 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009263 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003978 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003518 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003127 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013134 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003859 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.004116 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007652 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003532 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004701 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003649 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009263 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003978 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003518 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003127 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013134 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003859 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.004116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1362 %
Double Excitation Contribution (+/-): 0.0699 % / 99.7939 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.019200 |
| 3 7 | 1 1 | 184 | | -0.019200 |
| 6 2 | 1 1 | 85 | | -0.012936 |
| 7 3 | 1 1 | 100 | | 0.012936 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697911 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.007380
Printed all double excitations greater than 0.199864
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079704 2.168869
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.329770335996784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4404 %
Double Excitation Contribution (+/-): 0.1122 % / 0.4474 %
||T1||/||T2|| : 13.3307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.986833 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003092 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008752 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008310 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010020 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008684 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004678 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005524 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005792 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.008069 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003686 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.008069 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003686 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010519 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005330 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007319 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003424 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004603 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004603 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006889 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003702 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010203 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011672 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005139 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.005052 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005021 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003277 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003383 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003919 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003363 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.003008 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003262 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003588 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004526 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003882 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006789 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003882 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006789 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003262 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003588 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004526 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004155 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010212 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005204 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003325 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004260 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003163 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003957 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005204 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003325 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004260 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003163 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003957 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003452 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003404 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003477 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004163 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005512 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003870 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004918 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003874 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004975 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003597 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003214 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004016 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003925 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004026 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.007175 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004163 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005512 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003870 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004918 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003874 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004975 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003597 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003477 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003214 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004016 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004026 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.007175 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003925 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007641 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003531 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004698 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003648 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009249 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003977 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003514 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003126 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013111 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003847 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.004113 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007641 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003531 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004698 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003648 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009249 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003977 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003514 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003126 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013111 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003847 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.004113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.002992
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.713547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0811170735 2.2073078529
2 0.4623109462 12.5801207815
3 0.7101566485 19.3243454111
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.328357720416648
@@ 6 2 -198.947163847710897
@@ 6 3 -198.699318145429942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.8640 %
Double Excitation Contribution : 33.1360 %
||T1||/||T2|| : 1.4205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.812366 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.550021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.163541
Printed all double excitations greater than 0.115128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2303 %
Double Excitation Contribution : 71.7697 %
||T1||/||T2|| : 0.6272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.514532 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.802761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.106264
Printed all double excitations greater than 0.169434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3462 %
Double Excitation Contribution : 10.6538 %
||T1||/||T2|| : 2.8959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.923514 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.210533 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.110826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189046
Printed all double excitations greater than 0.065280
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= 0.710157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081151 2.208236
2 0.462425 12.583212
3 0.710160 19.324425
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.699315224524781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.8775 %
Double Excitation Contribution : 33.1225 %
||T1||/||T2|| : 1.4209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.812449 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.549896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.163557
Printed all double excitations greater than 0.115104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2224 %
Double Excitation Contribution : 71.7776 %
||T1||/||T2|| : 0.6271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.514449 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.802799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.106250
Printed all double excitations greater than 0.169443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3511 %
Double Excitation Contribution : 10.6489 %
||T1||/||T2|| : 2.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.923546 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.210469 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.110816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189051
Printed all double excitations greater than 0.065265
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= 0.462425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083463 2.271157
2 0.470215 12.795206
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= 0.470215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083393 2.269236
2 0.469990 12.789075
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= 0.469990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083395 2.269291
2 0.469997 12.789256
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 -198.939478260682620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7744 %
Double Excitation Contribution : 32.2256 %
||T1||/||T2|| : 1.4502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.817930 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.541830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.164650
Printed all double excitations greater than 0.113535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7306 %
Double Excitation Contribution : 72.2694 %
||T1||/||T2|| : 0.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.509046 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.805014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.105320
Printed all double excitations greater than 0.170023
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086523 2.354419
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086498 2.353740
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.322976451061322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9309 %
Double Excitation Contribution : 31.0691 %
||T1||/||T2|| : 1.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.824940 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.531247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.166049
Printed all double excitations greater than 0.111479
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.694485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0773796654 2.1056078060
2 0.3731943622 10.1551351742
3 0.6909386120 18.8013960355
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.332095128483900
@@ 6 2 -199.036280431732706
@@ 6 3 -198.718536181953596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5514 %
Double Excitation Contribution (+/-): 0.1161 % / 8.3325 %
||T1||/||T2|| : 3.2919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.948945 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.274066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191365
Printed all double excitations greater than 0.058133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1640 %
Double Excitation Contribution (+/-): 1.7625 % / 46.0735 %
||T1||/||T2|| : 1.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.690796 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.646045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.144449
Printed all double excitations greater than 0.138327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5089 %
Double Excitation Contribution (+/-): 0.5722 % / 2.9188 %
||T1||/||T2|| : 5.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.940224 |
| 5 2 | 2 1 | 47 | | 0.253925 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.099746 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.048775 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050743 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.075310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037369
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= 0.690939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077409 2.106410
2 0.373327 10.158750
3 0.690941 18.801457
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 -198.718533928185138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5573 %
Double Excitation Contribution (+/-): 0.1161 % / 8.3266 %
||T1||/||T2|| : 3.2931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.948975 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.273962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191371
Printed all double excitations greater than 0.058113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1520 %
Double Excitation Contribution (+/-): 1.7628 % / 46.0852 %
||T1||/||T2|| : 1.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.690691 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.646123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.144433
Printed all double excitations greater than 0.138345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5106 %
Double Excitation Contribution (+/-): 0.5718 % / 2.9176 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.940242 |
| 5 2 | 2 1 | 47 | | 0.253893 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.099714 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.048766 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050718 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.075300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
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= 0.373327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079698 2.168693
2 0.384068 10.451025
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= 0.384068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079625 2.166697
2 0.383739 10.442074
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= 0.383739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079626 2.166735
2 0.383749 10.442338
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 -199.025725928683272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0023 %
Double Excitation Contribution (+/-): 0.1161 % / 7.8816 %
||T1||/||T2|| : 3.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.951348 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.265955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191836
Printed all double excitations greater than 0.056560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.2863 %
Double Excitation Contribution (+/-): 1.7805 % / 46.9332 %
||T1||/||T2|| : 1.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.149580 |
| 5 2 | 1 1 | 46 | | 0.682597 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.651533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.143229
Printed all double excitations greater than 0.139590
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081539 2.218786
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081538 2.218769
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 -199.327936546545743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3439 %
Double Excitation Contribution (+/-): 0.1162 % / 7.5399 %
||T1||/||T2|| : 3.4730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.953159 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.259640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.192192
Printed all double excitations greater than 0.055339
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.713547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0811170735 2.2073078529
2 0.4623109462 12.5801207815
3 0.7101566485 19.3243454111
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.328357720416676
@@ 7 2 -198.947163847710925
@@ 7 3 -198.699318145429942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.8640 %
Double Excitation Contribution : 33.1360 %
||T1||/||T2|| : 1.4205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.812366 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.550021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.163541
Printed all double excitations greater than 0.115128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2303 %
Double Excitation Contribution : 71.7697 %
||T1||/||T2|| : 0.6272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.514532 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.802761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.106264
Printed all double excitations greater than 0.169434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3462 %
Double Excitation Contribution : 10.6538 %
||T1||/||T2|| : 2.8959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.923514 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.210533 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.110826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189046
Printed all double excitations greater than 0.065280
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= 0.710157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081151 2.208236
2 0.462425 12.583212
3 0.710160 19.324425
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.699315224524810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.8775 %
Double Excitation Contribution : 33.1225 %
||T1||/||T2|| : 1.4209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.812449 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.549896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.163557
Printed all double excitations greater than 0.115104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2224 %
Double Excitation Contribution : 71.7776 %
||T1||/||T2|| : 0.6271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.514449 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.802799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.106250
Printed all double excitations greater than 0.169443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3511 %
Double Excitation Contribution : 10.6489 %
||T1||/||T2|| : 2.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.923546 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.210469 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.110816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189051
Printed all double excitations greater than 0.065265
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= 0.462425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083463 2.271157
2 0.470215 12.795206
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= 0.470215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083393 2.269236
2 0.469990 12.789075
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= 0.469990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083395 2.269291
2 0.469997 12.789256
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 -198.939478260682620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7744 %
Double Excitation Contribution : 32.2256 %
||T1||/||T2|| : 1.4502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.817930 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.541830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.164650
Printed all double excitations greater than 0.113535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7306 %
Double Excitation Contribution : 72.2694 %
||T1||/||T2|| : 0.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.509046 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.805014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.105320
Printed all double excitations greater than 0.170023
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086523 2.354419
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086498 2.353740
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.322976451061351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9309 %
Double Excitation Contribution : 31.0691 %
||T1||/||T2|| : 1.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.824940 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.531247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.166049
Printed all double excitations greater than 0.111479
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.694485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0773796654 2.1056078060
2 0.3731943622 10.1551351742
3 0.6909386120 18.8013960355
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.332095128483928
@@ 7 2 -199.036280431732678
@@ 7 3 -198.718536181953624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5514 %
Double Excitation Contribution (+/-): 0.1161 % / 8.3325 %
||T1||/||T2|| : 3.2919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.948945 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.274066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191365
Printed all double excitations greater than 0.058133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1640 %
Double Excitation Contribution (+/-): 1.7625 % / 46.0735 %
||T1||/||T2|| : 1.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.690796 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.646045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.144449
Printed all double excitations greater than 0.138327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5089 %
Double Excitation Contribution (+/-): 0.5722 % / 2.9188 %
||T1||/||T2|| : 5.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.940224 |
| 5 3 | 2 1 | 55 | | 0.253925 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.099746 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.048775 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050743 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.075310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196478
Printed all double excitations greater than 0.037369
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= 0.690939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077409 2.106410
2 0.373327 10.158750
3 0.690941 18.801457
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 -198.718533928185138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5573 %
Double Excitation Contribution (+/-): 0.1161 % / 8.3266 %
||T1||/||T2|| : 3.2931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.948975 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.273962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191371
Printed all double excitations greater than 0.058113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1520 %
Double Excitation Contribution (+/-): 1.7628 % / 46.0852 %
||T1||/||T2|| : 1.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.690691 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.646123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.144433
Printed all double excitations greater than 0.138345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5106 %
Double Excitation Contribution (+/-): 0.5718 % / 2.9176 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.940242 |
| 5 3 | 2 1 | 55 | | 0.253893 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.099714 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.048766 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050718 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.075300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
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= 0.373327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079698 2.168693
2 0.384068 10.451025
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= 0.384068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079625 2.166697
2 0.383739 10.442074
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= 0.383739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079626 2.166735
2 0.383749 10.442338
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 -199.025725928683272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0023 %
Double Excitation Contribution (+/-): 0.1161 % / 7.8816 %
||T1||/||T2|| : 3.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.951348 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.265955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191836
Printed all double excitations greater than 0.056560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.2863 %
Double Excitation Contribution (+/-): 1.7805 % / 46.9332 %
||T1||/||T2|| : 1.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.149580 |
| 5 3 | 1 1 | 54 | | 0.682597 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.651533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.143229
Printed all double excitations greater than 0.139590
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081539 2.218786
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081538 2.218769
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 -199.327936546545772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3439 %
Double Excitation Contribution (+/-): 0.1162 % / 7.5399 %
||T1||/||T2|| : 3.4730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.953159 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.259640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.192192
Printed all double excitations greater than 0.055339
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.809298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1283835578 3.4934943184
2 0.4826595850 13.1338354112
3 0.7922247836 21.5575329665
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.281091236080755
@@ 8 2 -198.926815208870522
@@ 8 3 -198.617250010337813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0298 %
Double Excitation Contribution : 99.9702 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.008735 |
| 3 6 | 1 1 | 71 | | -0.008735 |
| 6 3 | 1 1 | 40 | | -0.006101 |
| 7 2 | 1 1 | 25 | | 0.006101 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698723 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.003452
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0654 %
Double Excitation Contribution : 99.9346 %
||T1||/||T2|| : 0.0256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.013690 |
| 3 6 | 1 1 | 71 | | 0.013690 |
| 6 3 | 1 1 | 40 | | 0.008904 |
| 7 2 | 1 1 | 25 | | 0.008904 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690426 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.005114
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5821 %
Double Excitation Contribution : 98.4179 %
||T1||/||T2|| : 0.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.086688 |
| 3 6 | 1 1 | 71 | | -0.086686 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.375706 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.565032 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.375707 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.565031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.025156
Printed all double excitations greater than 0.198412
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= 0.792225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128916 3.507978
2 0.484224 13.176393
3 0.792909 21.576162
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= 0.792909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128895 3.507400
2 0.484161 13.174686
3 0.792882 21.575417
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.616592779797031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0300 %
Double Excitation Contribution : 99.9700 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.008765 |
| 3 6 | 1 1 | 71 | | -0.008765 |
| 6 3 | 1 1 | 40 | | -0.006122 |
| 7 2 | 1 1 | 25 | | 0.006122 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698718 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.003461
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0665 %
Double Excitation Contribution : 99.9335 %
||T1||/||T2|| : 0.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.013833 |
| 3 6 | 1 1 | 71 | | 0.013833 |
| 6 3 | 1 1 | 40 | | 0.008974 |
| 7 2 | 1 1 | 25 | | 0.008974 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690299 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.005157
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7540 %
Double Excitation Contribution : 98.2460 %
||T1||/||T2|| : 0.1336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.091331 |
| 3 6 | 1 1 | 71 | | -0.091332 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.376025 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.563980 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.376025 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.563981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.026488
Printed all double excitations greater than 0.198238
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= 0.484161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137825 3.750421
2 0.508940 13.848953
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= 0.508940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137153 3.732135
2 0.507165 13.800661
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= 0.507165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137202 3.733451
2 0.507293 13.804150
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= 0.507293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137198 3.733356
2 0.507284 13.803896
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.902190931933347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0319 %
Double Excitation Contribution : 99.9681 %
||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 7 | 1 1 | 86 | | 0.009176 |
| 3 6 | 1 1 | 71 | | -0.009176 |
| 6 3 | 1 1 | 40 | | -0.006308 |
| 7 2 | 1 1 | 25 | | 0.006308 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698597 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.003574
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0848 %
Double Excitation Contribution : 99.9152 %
||T1||/||T2|| : 0.0291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.016059 |
| 3 6 | 1 1 | 71 | | 0.016059 |
| 6 3 | 1 1 | 40 | | 0.010063 |
| 7 2 | 1 1 | 25 | | 0.010063 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688415 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.688415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.005825
Printed all double excitations greater than 0.199915
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146549 3.987795
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146329 3.981816
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146334 3.981957
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 -199.263140555896229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0341 %
Double Excitation Contribution : 99.9659 %
||T1||/||T2|| : 0.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.009591 |
| 3 6 | 1 1 | 71 | | -0.009591 |
| 6 3 | 1 1 | 40 | | -0.006516 |
| 7 2 | 1 1 | 25 | | 0.006516 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698487 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.003693
Printed all double excitations greater than 0.199966
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.791617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1304893669 3.5507962973
2 0.3932073062 10.6997150831
3 0.7748702147 21.0852911248
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.278985427039771
@@ 8 2 -199.016267487715481
@@ 8 3 -198.634604579222753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1200 %
Double Excitation Contribution (+/-): 0.0722 % / 99.8078 %
||T1||/||T2|| : 0.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.017588 |
| 3 6 | 1 1 | 71 | | -0.017588 |
| 6 3 | 1 1 | 40 | | 0.012156 |
| 7 2 | 1 1 | 25 | | 0.012156 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698165 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.006927
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1709 %
Double Excitation Contribution (+/-): 0.0911 % / 99.7380 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.020782 |
| 3 6 | 1 1 | 71 | | 0.020782 |
| 6 3 | 1 1 | 40 | | -0.014515 |
| 7 2 | 1 1 | 25 | | 0.014515 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690365 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.008268
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8697 %
Double Excitation Contribution (+/-): 1.0833 % / 92.0470 %
||T1||/||T2|| : 0.2716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.178946 |
| 3 6 | 1 1 | 71 | | -0.178946 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.365025 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.544727 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.365024 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.544730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.052420
Printed all double excitations greater than 0.193008
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= 0.774870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131005 3.564833
2 0.394802 10.743110
3 0.775537 21.103424
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= 0.775537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130985 3.564279
2 0.394739 10.741389
3 0.775512 21.102756
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.633962744549621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1205 %
Double Excitation Contribution (+/-): 0.0722 % / 99.8073 %
||T1||/||T2|| : 0.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.017639 |
| 3 6 | 1 1 | 71 | | -0.017639 |
| 6 3 | 1 1 | 40 | | 0.012187 |
| 7 2 | 1 1 | 25 | | 0.012187 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698160 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.006943
Printed all double excitations greater than 0.199879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1735 %
Double Excitation Contribution (+/-): 0.0911 % / 99.7354 %
||T1||/||T2|| : 0.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.020986 |
| 3 6 | 1 1 | 71 | | 0.020986 |
| 6 3 | 1 1 | 40 | | -0.014628 |
| 7 2 | 1 1 | 25 | | 0.014628 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690234 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.008329
Printed all double excitations greater than 0.199826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4759 %
Double Excitation Contribution (+/-): 1.0758 % / 91.4483 %
||T1||/||T2|| : 0.2843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.186741 |
| 3 6 | 1 1 | 71 | | -0.186741 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.364341 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.542479 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.364339 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.542483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.054684
Printed all double excitations greater than 0.192379
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= 0.394739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141711 3.856159
2 0.425645 11.582385
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= 0.425645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140905 3.834217
2 0.423461 11.522954
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= 0.423461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140962 3.835771
2 0.423616 11.527191
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= 0.423616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140958 3.835660
2 0.423605 11.526888
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.985869455288054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1300 %
Double Excitation Contribution (+/-): 0.0707 % / 99.7993 %
||T1||/||T2|| : 0.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.018609 |
| 3 6 | 1 1 | 71 | | -0.018609 |
| 6 3 | 1 1 | 40 | | 0.012632 |
| 7 2 | 1 1 | 25 | | 0.012632 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698000 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.007210
Printed all double excitations greater than 0.199870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2281 %
Double Excitation Contribution (+/-): 0.0914 % / 99.6805 %
||T1||/||T2|| : 0.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.025041 |
| 3 6 | 1 1 | 71 | | 0.025041 |
| 6 3 | 1 1 | 40 | | -0.016782 |
| 7 2 | 1 1 | 25 | | 0.016782 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687837 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.009551
Printed all double excitations greater than 0.199772
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147963 4.026270
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147799 4.021810
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147803 4.021915
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 -199.261672144472612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1363 %
Double Excitation Contribution (+/-): 0.0699 % / 99.7938 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.019212 |
| 3 6 | 1 1 | 71 | | -0.019212 |
| 6 3 | 1 1 | 40 | | 0.012939 |
| 7 2 | 1 1 | 25 | | 0.012939 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697909 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.007383
Printed all double excitations greater than 0.199864
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6900720290
Total MP2 energy: -199.3758623261
Total CC2 energy: -199.3929848716
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8112097 | 22.07414 | 178039.939 | 89.85 |
| ^1Ag | 2 | 0.8227290 | 22.38760 | 180568.152 | 86.93 |
| ^1Ag | 3 | 0.8518387 | 23.17971 | 186956.980 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7780468 | 21.17173 | 170761.539 | 96.90 |
| ^3Ag | 2 | 0.8001261 | 21.77254 | 175607.389 | 95.91 |
| ^3Ag | 3 | 0.8163553 | 22.21416 | 179169.273 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0775295 | 2.10969 | 17015.768 | 92.19 |
| ^1B3u | 2 | 0.7107301 | 19.33995 | 155987.222 | 87.17 |
| ^1B3u | 3 | 0.7467052 | 20.31888 | 163882.850 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0439633 | 1.19630 | 9648.821 | 98.05 |
| ^3B3u | 2 | 0.6997111 | 19.04011 | 153568.844 | 95.50 |
| ^3B3u | 3 | 0.7281426 | 19.81377 | 159808.826 | 96.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0775295 | 2.10969 | 17015.768 | 92.19 |
| ^1B2u | 2 | 0.7107301 | 19.33995 | 155987.222 | 87.17 |
| ^1B2u | 3 | 0.7467052 | 20.31888 | 163882.850 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0439633 | 1.19630 | 9648.821 | 98.05 |
| ^3B2u | 2 | 0.6997111 | 19.04011 | 153568.844 | 95.50 |
| ^3B2u | 3 | 0.7281426 | 19.81377 | 159808.826 | 96.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8112101 | 22.07415 | 178040.037 | 89.30 |
| ^1B1g | 2 | 0.8121260 | 22.09907 | 178241.058 | 89.56 |
| ^1B1g | 3 | 0.8924075 | 24.28364 | 195860.809 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8001269 | 21.77256 | 175607.551 | 95.91 |
| ^3B1g | 2 | 0.8119778 | 22.09504 | 178208.524 | 95.25 |
| ^3B1g | 3 | 0.8797392 | 23.93892 | 193080.425 | 96.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4489356 | 12.21616 | 98529.981 | 96.33 |
| ^1B1u | 2 | 0.7676329 | 20.88835 | 168475.952 | 91.04 |
| ^1B1u | 3 | 0.8103530 | 22.05083 | 177851.915 | 89.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0838335 | 2.28123 | 18399.334 | 99.51 |
| ^3B1u | 2 | 0.7383129 | 20.09052 | 162040.955 | 96.93 |
| ^3B1u | 3 | 0.7568088 | 20.59381 | 166100.326 | 96.43 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1281635 | 3.48751 | 28128.641 | 90.74 |
| ^1B2g | 2 | 0.6678320 | 18.17263 | 146572.182 | 90.51 |
| ^1B2g | 3 | 0.7842998 | 21.34188 | 172133.900 | 89.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1034769 | 2.81575 | 22710.563 | 97.83 |
| ^3B2g | 2 | 0.6568372 | 17.87345 | 144159.112 | 96.24 |
| ^3B2g | 3 | 0.7745341 | 21.07614 | 169990.574 | 95.55 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1281635 | 3.48751 | 28128.641 | 90.74 |
| ^1B3g | 2 | 0.6678320 | 18.17263 | 146572.182 | 90.51 |
| ^1B3g | 3 | 0.7842998 | 21.34188 | 172133.900 | 89.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1034769 | 2.81575 | 22710.563 | 97.83 |
| ^3B3g | 2 | 0.6568372 | 17.87345 | 144159.112 | 96.24 |
| ^3B3g | 3 | 0.7745341 | 21.07614 | 169990.574 | 95.55 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7676328 | 20.88835 | 168475.915 | 91.04 |
| ^1Au | 2 | 0.7688631 | 20.92183 | 168745.940 | 91.19 |
| ^1Au | 3 | 0.9346701 | 25.43367 | 205136.363 | 90.65 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7568073 | 20.59377 | 166100.003 | 96.43 |
| ^3Au | 2 | 0.7689914 | 20.92532 | 168774.109 | 96.07 |
| ^3Au | 3 | 0.9242219 | 25.14936 | 202843.270 | 95.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5817752146
2 ^1Ag -198.5702558272
3 ^1Ag -198.5411461858
1 ^3Ag -198.6149380466
2 ^3Ag -198.5928587270
3 ^3Ag -198.5766295911
1 ^1B3u -199.3154553270
2 ^1B3u -198.6822547844
3 ^1B3u -198.6462796571
1 ^3B3u -199.3490216091
2 ^3B3u -198.6932737286
3 ^3B3u -198.6648422768
1 ^1B2u -199.3154553270
2 ^1B2u -198.6822547844
3 ^1B2u -198.6462796571
1 ^3B2u -199.3490216091
2 ^3B2u -198.6932737286
3 ^3B2u -198.6648422768
1 ^1B1g -198.5817747693
2 ^1B1g -198.5808588495
3 ^1B1g -198.5005773561
1 ^3B1g -198.5928579885
2 ^3B1g -198.5810070848
3 ^3B1g -198.5132457153
1 ^1B1u -198.9440492409
2 ^1B1u -198.6253519433
3 ^1B1u -198.5826319161
1 ^3B1u -199.3091513381
2 ^3B1u -198.6546719478
3 ^3B1u -198.6361760940
1 ^1B2g -199.2648213497
2 ^1B2g -198.7251528665
3 ^1B2g -198.6086851081
1 ^3B2g -199.2895079311
2 ^3B2g -198.7361476226
3 ^3B2g -198.6184508201
1 ^1B3g -199.2648213497
2 ^1B3g -198.7251528665
3 ^1B3g -198.6086851081
1 ^3B3g -199.2895079306
2 ^3B3g -198.7361476225
3 ^3B3g -198.6184508193
1 ^1Au -198.6253521143
2 ^1Au -198.6241217902
3 ^1Au -198.4583148206
1 ^3Au -198.6361775633
2 ^3Au -198.6239934413
3 ^3Au -198.4687629220
Total SCF energy: -198.6900720290
Total RSTAR energy: -199.3929848716
Total CCSD energy: -199.3745800299
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2775249 | 7.55184 | 60909.666 | 0.11 |
| ^1Ag | 2 | 0.2798221 | 7.61435 | 61413.851 | 0.13 |
| ^1Ag | 3 | 0.6294720 | 17.12880 | 138153.137 | 15.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7929010 | 21.57593 | 174021.662 | 97.71 |
| ^3Ag | 2 | 0.8069754 | 21.95892 | 177110.636 | 97.72 |
| ^3Ag | 3 | 0.8322561 | 22.64684 | 182659.089 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0665675 | 1.81139 | 14609.868 | 86.41 |
| ^1B3u | 2 | 0.6340039 | 17.25212 | 139147.771 | 13.20 |
| ^1B3u | 3 | 0.7605851 | 20.69657 | 166929.143 | 93.55 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0379674 | 1.03315 | 8332.892 | 97.17 |
| ^3B3u | 2 | 0.5642036 | 15.35276 | 123828.387 | 27.12 |
| ^3B3u | 3 | 0.7278883 | 19.80685 | 159753.021 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0665675 | 1.81139 | 14609.868 | 86.41 |
| ^1B2u | 2 | 0.6340039 | 17.25212 | 139147.771 | 13.20 |
| ^1B2u | 3 | 0.7605851 | 20.69657 | 166929.143 | 93.55 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0379674 | 1.03315 | 8332.892 | 97.17 |
| ^3B2u | 2 | 0.5642036 | 15.35276 | 123828.387 | 27.12 |
| ^3B2u | 3 | 0.7278883 | 19.80685 | 159753.021 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2775248 | 7.55183 | 60909.651 | 0.06 |
| ^1B1g | 2 | 0.7629485 | 20.76089 | 167447.847 | 1.36 |
| ^1B1g | 3 | 0.8547479 | 23.25887 | 187595.471 | 92.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2742755 | 7.46342 | 60196.514 | 0.21 |
| ^3B1g | 2 | 0.6809815 | 18.53045 | 149458.164 | 1.95 |
| ^3B1g | 3 | 0.8322534 | 22.64677 | 182658.516 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4469060 | 12.16093 | 98084.539 | 93.11 |
| ^1B1u | 2 | 0.7542421 | 20.52397 | 165537.014 | 2.93 |
| ^1B1u | 3 | 0.7914868 | 21.53745 | 173711.269 | 8.80 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0611256 | 1.66331 | 13415.517 | 99.51 |
| ^3B1u | 2 | 0.2850937 | 7.75779 | 62570.825 | 0.25 |
| ^3B1u | 3 | 0.2860946 | 7.78503 | 62790.513 | 0.33 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1054193 | 2.86861 | 23136.870 | 81.07 |
| ^1B2g | 2 | 0.5937564 | 16.15693 | 130314.460 | 18.80 |
| ^1B2g | 3 | 0.7135465 | 19.41659 | 156605.357 | 93.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0914195 | 2.48765 | 20064.256 | 96.05 |
| ^3B2g | 2 | 0.5155052 | 14.02761 | 113140.312 | 37.18 |
| ^3B2g | 3 | 0.6944846 | 18.89789 | 152421.744 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1054193 | 2.86861 | 23136.870 | 81.07 |
| ^1B3g | 2 | 0.5937564 | 16.15693 | 130314.460 | 18.80 |
| ^1B3g | 3 | 0.7135465 | 19.41659 | 156605.357 | 93.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0914195 | 2.48765 | 20064.256 | 96.05 |
| ^3B3g | 2 | 0.5155052 | 14.02761 | 113140.312 | 37.18 |
| ^3B3g | 3 | 0.6944846 | 18.89789 | 152421.744 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2836044 | 7.71727 | 62243.974 | 0.06 |
| ^1Au | 2 | 0.7542421 | 20.52397 | 165537.008 | 2.93 |
| ^1Au | 3 | 0.8092979 | 22.02212 | 177620.354 | 92.82 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2850938 | 7.75780 | 62570.851 | 0.25 |
| ^3Au | 2 | 0.6703702 | 18.24170 | 147129.255 | 2.33 |
| ^3Au | 3 | 0.7916173 | 21.54100 | 173739.921 | 98.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0970551709
2 ^1Ag -199.0947579321
3 ^1Ag -198.7451080159
1 ^3Ag -198.5816789888
2 ^3Ag -198.5676045858
3 ^3Ag -198.5423239765
1 ^1B3u -199.3080125708
2 ^1B3u -198.7405761286
3 ^1B3u -198.6139948861
1 ^3B3u -199.3366125822
2 ^3B3u -198.8103763804
3 ^3B3u -198.6466917038
1 ^1B2u -199.3080125708
2 ^1B2u -198.7405761286
3 ^1B2u -198.6139948861
1 ^3B2u -199.3366125822
2 ^3B2u -198.8103763804
3 ^3B2u -198.6466917038
1 ^1B1g -199.0970552363
2 ^1B1g -198.6116314934
3 ^1B1g -198.5198321645
1 ^3B1g -199.1003045270
2 ^3B1g -198.6935985236
3 ^3B1g -198.5423265876
1 ^1B1u -198.9276739821
2 ^1B1u -198.6203378919
3 ^1B1u -198.5830932454
1 ^3B1u -199.3134544360
2 ^3B1u -199.0894863717
3 ^3B1u -199.0884853981
1 ^1B2g -199.2691606939
2 ^1B2g -198.7808236545
3 ^1B2g -198.6610335138
1 ^3B2g -199.2831605535
2 ^3B2g -198.8590748336
3 ^3B2g -198.6800954569
1 ^1B3g -199.2691606939
2 ^1B3g -198.7808236545
3 ^1B3g -198.6610335138
1 ^3B3g -199.2831605535
2 ^3B3g -198.8590748336
3 ^3B3g -198.6800954569
1 ^1Au -199.0909756154
2 ^1Au -198.6203379200
3 ^1Au -198.5652821427
1 ^3Au -199.0894862528
2 ^3Au -198.7042098118
3 ^3Au -198.5829626936
Total SCF energy: -198.6900720290
Total RSTAR energy: -199.3745800299
Total CC3 energy: -199.4094747939
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1384280 | 3.76682 | 30381.432 | 0.06 |
| ^1Ag | 2 | 0.1420907 | 3.86649 | 31185.310 | 0.08 |
| ^1Ag | 3 | 0.5018180 | 13.65516 | 110136.311 | 7.66 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7843240 | 21.34254 | 172139.210 | 73.57 |
| ^3Ag | 2 | 0.7929111 | 21.57621 | 174023.879 | 82.71 |
| ^3Ag | 3 | 0.8049060 | 21.90261 | 176656.449 | 93.81 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0592420 | 1.61206 | 13002.110 | 78.99 |
| ^1B3u | 2 | 0.5006936 | 13.62457 | 109889.550 | 17.87 |
| ^1B3u | 3 | 0.7550397 | 20.54568 | 165712.061 | 86.30 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0375901 | 1.02288 | 8250.077 | 95.49 |
| ^3B3u | 2 | 0.4252712 | 11.57222 | 93336.247 | 34.27 |
| ^3B3u | 3 | 0.7204101 | 19.60336 | 158111.739 | 95.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0592420 | 1.61206 | 13002.110 | 78.99 |
| ^1B2u | 2 | 0.5006936 | 13.62457 | 109889.550 | 17.87 |
| ^1B2u | 3 | 0.7550397 | 20.54568 | 165712.061 | 86.30 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0375901 | 1.02288 | 8250.077 | 95.49 |
| ^3B2u | 2 | 0.4252712 | 11.57222 | 93336.247 | 34.27 |
| ^3B2u | 3 | 0.7204101 | 19.60336 | 158111.739 | 95.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1384265 | 3.76678 | 30381.101 | 0.03 |
| ^1B1g | 2 | 0.5177083 | 14.08756 | 113623.833 | 0.08 |
| ^1B1g | 3 | 0.8021064 | 21.82643 | 176042.005 | 0.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1333549 | 3.62877 | 29268.027 | 0.12 |
| ^3B1g | 2 | 0.4377183 | 11.91092 | 96068.071 | 0.24 |
| ^3B1g | 3 | 0.7886939 | 21.46145 | 173098.308 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4235474 | 11.52531 | 92957.918 | 87.46 |
| ^1B1u | 2 | 0.5072868 | 13.80398 | 111336.583 | 0.08 |
| ^1B1u | 3 | 0.5817221 | 15.82946 | 127673.238 | 9.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0797045 | 2.16887 | 17493.106 | 99.44 |
| ^3B1u | 2 | 0.1478031 | 4.02193 | 32439.035 | 0.14 |
| ^3B1u | 3 | 0.1489961 | 4.05439 | 32700.873 | 0.66 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0864983 | 2.35374 | 18984.192 | 68.93 |
| ^1B2g | 2 | 0.4699965 | 12.78926 | 103152.315 | 27.73 |
| ^1B2g | 3 | 0.7101596 | 19.32442 | 155862.008 | 89.35 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0815382 | 2.21877 | 17895.577 | 92.34 |
| ^3B2g | 2 | 0.3837489 | 10.44234 | 84223.140 | 51.29 |
| ^3B2g | 3 | 0.6909409 | 18.80146 | 151643.990 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0864983 | 2.35374 | 18984.192 | 68.93 |
| ^1B3g | 2 | 0.4699965 | 12.78926 | 103152.315 | 27.73 |
| ^1B3g | 3 | 0.7101596 | 19.32442 | 155862.008 | 89.35 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0815382 | 2.21877 | 17895.577 | 92.34 |
| ^3B3g | 2 | 0.3837489 | 10.44234 | 84223.140 | 51.29 |
| ^3B3g | 3 | 0.6909409 | 18.80146 | 151643.990 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1463342 | 3.98196 | 32116.653 | 0.03 |
| ^1Au | 2 | 0.5072839 | 13.80390 | 111335.938 | 0.08 |
| ^1Au | 3 | 0.7928820 | 21.57542 | 174017.486 | 1.75 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1478026 | 4.02191 | 32438.932 | 0.14 |
| ^3Au | 2 | 0.4236053 | 11.52689 | 92970.625 | 0.23 |
| ^3Au | 3 | 0.7755120 | 21.10276 | 170205.220 | 7.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.2710468047
2 ^1Ag -199.2673840670
3 ^1Ag -198.9076568314
1 ^3Ag -198.6251508378
2 ^3Ag -198.6165636524
3 ^3Ag -198.6045687811
1 ^1B3u -199.3502328228
2 ^1B3u -198.9087811594
3 ^1B3u -198.6544350832
1 ^3B3u -199.3718846777
2 ^3B3u -198.9842035560
3 ^3B3u -198.6890646960
1 ^1B2u -199.3502328228
2 ^1B2u -198.9087811594
3 ^1B2u -198.6544350832
1 ^3B2u -199.3718846777
2 ^3B2u -198.9842035560
3 ^3B2u -198.6890646960
1 ^1B1g -199.2710483124
2 ^1B1g -198.8917665140
3 ^1B1g -198.6073683931
1 ^3B1g -199.2761198498
2 ^3B1g -198.9717564533
3 ^3B1g -198.6207808644
1 ^1B1u -198.9859273504
2 ^1B1u -198.9021879903
3 ^1B1u -198.8277527141
1 ^3B1u -199.3297703360
2 ^3B1u -199.2616716718
3 ^3B1u -199.2604786517
1 ^1B2g -199.3229764511
2 ^1B2g -198.9394782607
3 ^1B2g -198.6993152245
1 ^3B2g -199.3279365465
2 ^3B2g -199.0257259287
3 ^3B2g -198.7185339282
1 ^1B3g -199.3229764511
2 ^1B3g -198.9394782607
3 ^1B3g -198.6993152245
1 ^3B3g -199.3279365465
2 ^3B3g -199.0257259287
3 ^3B3g -198.7185339282
1 ^1Au -199.2631405559
2 ^1Au -198.9021909319
3 ^1Au -198.6165927798
1 ^3Au -199.2616721445
2 ^3Au -198.9858694553
3 ^3Au -198.6339627445
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 203116.713 50917.623
Date and time (Linux) : Thu Jan 23 10:12:13 2020
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 56 hours 25 minutes 20 seconds
Total wall time used in DALTON: 14 hours 8 minutes 39 seconds
Date and time (Linux) : Thu Jan 23 10:12:13 2020
Host name : nazare076.cluster
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