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BSE-PES/Data/diatomics/F2/QZ/f2_f2-18.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 20:01:04 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.90000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.618553 0.000000 1.000000 0.000000
IC 8.618553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58638.50 MHz ( 1.955970 cm-1)
@ Nuclear repulsion energy : 45.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.34 seconds
Total CPU time used in HERMIT: 2.53 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
-26.413340 -2.104435 -0.721991
Huckel EHT eigenvalues for symmetry : 2
-0.891598
Huckel EHT eigenvalues for symmetry : 3
-0.891598
Huckel EHT eigenvalues for symmetry : 5
-26.409850 -1.326934 -0.393848
Huckel EHT eigenvalues for symmetry : 6
-0.568402
Huckel EHT eigenvalues for symmetry : 7
-0.568402
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:01:04 2020
Host name : nazare013.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 -197.912981043 4.47D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986029
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.393265827 1.04D+00 -4.80D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.980452
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.426624708 2.68D-01 -3.34D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989085
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.429519558 6.38D-02 -2.89D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986292
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.429716517 7.19D-03 -1.97D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986869
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.429719064 6.91D-04 -2.55D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986812
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.429719089 7.26D-05 -2.56D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986816
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.429719090 7.93D-06 -3.61D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986816
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.429719090 5.93D-07 -3.92D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.429719089713 5.93D-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 -26.37702784 -2.25831308 -0.95392711 0.46592179 0.61009065
1.33815228 1.84288272 2.03760962 2.76435535 4.17733544
4.76058455 5.10685072 5.15749228 5.52958594 7.31077554
11.04817757 11.22130134 11.68362936 12.03058217 14.50094448
14.84793601 15.28901497 15.59556721
2 B3u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108
4.38251665 5.10082556 5.92984929 11.08235306 11.97098245
14.44581221 14.99901451 15.05392379 16.73400657 31.43645153
33.91761033
3 B2u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108
4.38251665 5.10082556 5.92984929 11.08235306 11.97098245
14.44581221 14.99901451 15.05392379 16.73400657 31.43645153
33.91761033
4 B1g 1.33815228 4.17733544 5.15749228 11.22130134 11.68362936
14.84793601 15.28901497 31.12857262
5 B1u -26.37545747 -1.32171887 0.40499243 0.93192594 1.05620830
1.89596849 1.92491329 2.56120639 3.91908229 4.98600589
5.37931671 5.52119703 5.87496510 6.77367968 8.87205311
11.41615942 12.06724211 13.39761967 14.44619675 15.36947627
15.60080278 15.67935824
6 B2g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195
5.05737022 5.59558851 7.62035851 12.99599751 13.44026032
14.56929791 15.30513301 15.58932097 19.08845454 31.69469532
35.09348789
7 B3g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195
5.05737022 5.59558851 7.62035851 12.99599751 13.44026032
14.56929791 15.30513301 15.58932097 19.08845454 31.69469532
35.09348789
8 Au 1.89596849 5.37931671 5.87496510 12.06724211 14.44619675
15.60080278 15.67935824 31.48577002
E(LUMO) : 0.40499243 au (symmetry 5)
- E(HOMO) : -0.49662765 au (symmetry 7)
------------------------------------------
gap : 0.90162008 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.581 0.315
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.429719089713
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -243.429719089713
@ Final gradient norm: 0.000000593437
Date and time (Linux) : Wed Jan 22 20:01:05 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7086 -0.0100 0.0025 0.0859 -0.0123 0.0000 0.1569
2 F :s 0.0075 0.6178 0.2572 0.0650 -0.0149 0.0000 0.9012
3 F :s -0.0003 0.0089 -0.0297 -0.8660 0.2319 0.0000 -1.7664
4 F :s -0.0021 -0.0556 0.0475 0.0776 -0.0162 -0.0000 1.6638
5 F :s -0.0025 -0.1024 0.1961 3.0159 -0.3453 0.0000 2.8058
6 F :pz -0.0103 -0.2876 0.6662 -0.1627 -0.1355 -0.0000 -0.1910
7 F :pz 0.0053 -0.0115 -0.0026 0.1498 0.3996 0.0000 -0.5615
8 F :pz 0.0054 0.0756 -0.0395 -0.6898 -2.1041 -0.0000 3.0149
9 F :pz 0.0023 0.0597 -0.0707 0.2405 1.5882 0.0000 -1.0393
10 F :dxx -0.0006 -0.0001 0.0016 -0.0309 0.0039 -0.0051 -0.0579
11 F :dyy -0.0006 -0.0001 0.0016 -0.0309 0.0039 0.0051 -0.0579
12 F :dzz -0.0001 0.0034 -0.0035 -0.0326 0.0076 0.0000 -0.0446
13 F :dxx 0.0006 -0.0050 0.0028 -0.0590 0.0084 -0.0250 -0.1334
14 F :dyy 0.0006 -0.0050 0.0028 -0.0590 0.0084 0.0250 -0.1334
15 F :dzz -0.0011 0.0170 -0.0180 -0.0636 0.0517 -0.0000 -0.1505
16 F :dxx -0.0001 0.0000 -0.0101 -0.5705 0.1613 -0.3127 -1.1265
17 F :dyy -0.0001 0.0000 -0.0101 -0.5705 0.1613 0.3127 -1.1265
18 F :dzz 0.0003 0.0114 -0.0281 -0.5758 0.0916 0.0000 -0.6288
19 F :fxxz -0.0002 0.0003 -0.0005 0.0041 0.0115 0.0013 -0.0129
20 F :fyyz -0.0002 0.0003 -0.0005 0.0041 0.0115 -0.0013 -0.0129
21 F :fzzz -0.0002 -0.0018 0.0017 0.0030 0.0102 0.0000 -0.0148
22 F :fxxz -0.0001 -0.0024 -0.0019 0.0678 0.2182 0.0014 -0.2981
23 F :fyyz -0.0001 -0.0024 -0.0019 0.0678 0.2182 -0.0014 -0.2981
24 F :fzzz -0.0003 -0.0076 0.0031 0.0719 0.2278 0.0000 -0.3441
25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0062 -0.0174
26 F :g500 -0.0003 0.0007 -0.0003 -0.0203 0.0030 -0.0000 -0.0347
27 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 0.0057 -0.0500
28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0062 -0.0174
29 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 -0.0057 -0.0500
30 F :g500 0.0001 0.0003 -0.0003 -0.0106 0.0014 0.0000 -0.0176
Orbital 8 9 10 11 12 13
1 F :s -0.1622 -0.0544 0.0000 0.2380 -0.3197 -0.0000
2 F :s -0.9582 -0.2692 -0.0000 0.6232 -0.6500 0.0000
3 F :s 1.4593 0.6086 0.0000 -3.7720 4.1415 -0.0000
4 F :s -2.0118 -2.9527 -0.0000 5.7357 -7.1113 0.0000
5 F :s -2.0867 0.4064 -0.0000 2.1097 -1.9889 0.0000
6 F :pz -0.4846 0.1485 0.0000 -0.1564 0.2017 -0.0000
7 F :pz -0.8912 2.0198 -0.0000 -0.3958 -0.5100 0.0000
8 F :pz 4.4323 -7.0454 0.0000 3.9207 3.6002 -0.0000
9 F :pz -0.8221 -0.0048 -0.0000 -0.7103 -0.5311 0.0000
10 F :dxx 0.0494 0.0197 0.0173 -0.0787 0.1456 0.0696
11 F :dyy 0.0494 0.0197 -0.0173 -0.0787 0.1456 -0.0696
12 F :dzz 0.0583 0.0203 -0.0000 -0.1423 0.1152 0.0000
13 F :dxx 0.1028 0.0321 0.0074 -0.2329 0.3320 0.0192
14 F :dyy 0.1028 0.0321 -0.0074 -0.2329 0.3320 -0.0192
15 F :dzz 0.0746 0.0290 0.0000 -0.5157 0.2110 -0.0000
16 F :dxx 0.6703 -0.2186 -0.1271 -1.1729 0.9567 -0.1971
17 F :dyy 0.6703 -0.2186 0.1271 -1.1729 0.9567 0.1971
18 F :dzz 1.0931 1.2602 -0.0000 -0.6500 1.3339 0.0000
19 F :fxxz -0.0235 0.0141 0.0237 -0.0396 -0.0454 -0.0137
20 F :fyyz -0.0235 0.0141 -0.0237 -0.0396 -0.0454 0.0137
21 F :fzzz -0.0198 0.0332 -0.0000 -0.0267 -0.0338 0.0000
22 F :fxxz -0.4475 0.8573 -0.2980 -0.5148 -0.5034 0.1091
23 F :fyyz -0.4475 0.8573 0.2980 -0.5148 -0.5034 -0.1091
24 F :fzzz -0.4939 0.7851 0.0000 -0.5631 -0.5781 0.0000
25 F :g500 0.0189 0.0122 0.0134 -0.0253 0.0539 0.0449
26 F :g500 0.0379 0.0244 0.0000 -0.0506 0.1078 -0.0000
27 F :g500 0.0296 0.0060 0.0097 -0.1071 0.0840 0.0553
28 F :g500 0.0189 0.0122 -0.0134 -0.0253 0.0539 -0.0449
29 F :g500 0.0296 0.0060 -0.0097 -0.1071 0.0840 -0.0553
30 F :g500 0.0187 -0.0028 -0.0000 -0.0519 0.0386 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492
2 F :px -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666
3 F :px -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435
4 F :px -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553
5 F :dxz -0.0052 0.0037 -0.0116 0.0031 -0.0000 0.0999 -0.0312
6 F :dxz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572
7 F :dxz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997
8 F :fxxx -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706
9 F :fxyy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706
10 F :fxzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727
11 F :fxxx -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536
12 F :fxyy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536
13 F :fxzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308
14 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164
15 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164
16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166
Orbital 8 9 10 11
1 F :px 0.0215 -0.0000 -1.3954 4.9783
2 F :px 0.3230 0.0000 0.6258 -2.3764
3 F :px -0.5991 -0.0000 1.5832 -5.4263
4 F :px -0.0168 0.0000 0.2691 -1.0189
5 F :dxz -0.1078 0.0000 0.0581 0.0321
6 F :dxz -0.0066 -0.0000 -0.4876 -0.8412
7 F :dxz 0.5038 0.0000 -0.1476 -0.0508
8 F :fxxx -0.0094 0.0031 -0.0742 0.0079
9 F :fxyy -0.0094 -0.0093 -0.0742 0.0079
10 F :fxzz 0.0453 0.0000 0.1727 0.1580
11 F :fxxx 0.2318 -0.0168 -0.1416 0.5404
12 F :fxyy 0.2318 0.0504 -0.1416 0.5404
13 F :fxzz -0.3772 0.0000 -0.1959 0.4870
14 F :g500 -0.0715 -0.1357 0.2078 0.1362
15 F :g500 -0.0715 0.4070 0.2078 0.1362
16 F :g500 -0.0879 0.0000 -0.0818 0.0811
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492
2 F :py -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666
3 F :py -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435
4 F :py -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553
5 F :dyz -0.0052 0.0037 -0.0116 0.0031 0.0000 0.0999 -0.0312
6 F :dyz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572
7 F :dyz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997
8 F :fxxy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706
9 F :fyyy -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706
10 F :fyzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727
11 F :fxxy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536
12 F :fyyy -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536
13 F :fyzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308
14 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164
15 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164
16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166
Orbital 8 9 10 11
1 F :py 0.0215 -0.0000 -1.3954 4.9783
2 F :py 0.3230 0.0000 0.6258 -2.3764
3 F :py -0.5991 -0.0000 1.5832 -5.4263
4 F :py -0.0168 0.0000 0.2691 -1.0189
5 F :dyz -0.1078 0.0000 0.0581 0.0321
6 F :dyz -0.0066 -0.0000 -0.4876 -0.8412
7 F :dyz 0.5038 0.0000 -0.1476 -0.0508
8 F :fxxy -0.0094 -0.0093 -0.0742 0.0079
9 F :fyyy -0.0094 0.0031 -0.0742 0.0079
10 F :fyzz 0.0453 0.0000 0.1727 0.1580
11 F :fxxy 0.2318 0.0504 -0.1416 0.5404
12 F :fyyy 0.2318 -0.0168 -0.1416 0.5404
13 F :fyzz -0.3772 0.0000 -0.1959 0.4870
14 F :g500 -0.0715 0.4070 0.2078 0.1362
15 F :g500 -0.0715 -0.1357 0.2078 0.1362
16 F :g500 -0.0879 0.0000 -0.0818 0.0811
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0103 0.0346 0.1393 -0.0203 -0.0000 -0.1764 -0.0419
2 F :dxy 0.0500 0.0148 0.0384 -0.1268 0.0000 3.9566 0.6107
3 F :dxy 0.6255 -0.2543 -0.3941 0.0446 0.0000 0.1001 -0.0151
4 F :fxyz -0.0027 0.0474 -0.0275 -0.1428 -0.0000 -0.1176 0.8025
5 F :fxyz -0.0029 -0.5960 0.2182 0.1290 0.0000 0.0337 -0.3214
6 F :g500 -0.0125 0.0268 0.0899 -0.0640 -0.2020 -0.5044 -0.0966
7 F :g500 -0.0125 0.0268 0.0899 -0.0640 0.2020 -0.5044 -0.0966
8 F :g500 -0.0114 0.0195 0.1105 0.4082 -0.0000 -0.4776 0.0179
Orbital 8
1 F :dxy -3.7822
2 F :dxy 15.3124
3 F :dxy -0.4225
5 F :fxyz 0.0172
6 F :g500 -1.6361
7 F :g500 -1.6361
8 F :g500 -1.6295
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7085 -0.0032 -0.0009 -0.0766 -0.0767 0.0000 0.0789
2 F :s 0.0065 0.6647 -0.2505 -0.4291 0.1148 0.0000 0.3331
3 F :s 0.0005 0.0039 0.3112 0.7169 1.3754 -0.0000 0.1004
4 F :s -0.0028 0.0244 -1.4474 2.6040 0.4331 0.0000 -8.1507
5 F :s -0.0030 0.0691 -6.2067 -8.2430 -16.5698 0.0000 -2.2315
6 F :pz -0.0107 0.2503 0.0501 0.6269 -0.4471 0.0000 0.7542
7 F :pz 0.0066 -0.0024 -0.1737 0.2270 -0.0833 0.0000 -1.1586
8 F :pz 0.0047 -0.0502 2.3287 -2.0727 1.6348 -0.0000 11.5904
9 F :pz 0.0027 -0.0376 3.0346 1.4213 4.6602 -0.0000 1.5791
10 F :dxx -0.0005 0.0024 0.0040 0.0208 0.0392 0.0012 -0.0088
11 F :dyy -0.0005 0.0024 0.0040 0.0208 0.0392 -0.0012 -0.0088
12 F :dzz -0.0002 -0.0002 -0.0122 0.0407 0.0159 -0.0000 -0.0757
13 F :dxx 0.0006 0.0012 0.0093 0.0537 0.0947 0.0407 -0.0329
14 F :dyy 0.0006 0.0012 0.0093 0.0537 0.0947 -0.0407 -0.0329
15 F :dzz -0.0008 -0.0028 0.0634 0.0388 0.1277 0.0000 0.1341
16 F :dxx 0.0002 0.0069 0.2245 0.7327 1.2582 0.4850 -0.3098
17 F :dyy 0.0002 0.0069 0.2245 0.7327 1.2582 -0.4850 -0.3098
18 F :dzz 0.0001 -0.0017 -0.5526 1.4531 0.5063 0.0000 -3.6112
19 F :fxxz -0.0003 0.0001 -0.0011 0.0008 -0.0018 0.0024 -0.0118
20 F :fyyz -0.0003 0.0001 -0.0011 0.0008 -0.0018 -0.0024 -0.0118
22 F :fxxz -0.0001 0.0022 -0.1036 0.1015 -0.0771 -0.0139 -0.5769
23 F :fyyz -0.0001 0.0022 -0.1036 0.1015 -0.0771 0.0139 -0.5769
24 F :fzzz 0.0001 0.0032 -0.0037 0.0213 0.0177 0.0000 -0.1948
25 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 -0.0098 0.0050
26 F :g500 -0.0002 0.0007 0.0086 0.0133 0.0314 -0.0000 0.0100
27 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 -0.0066 -0.0260
28 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 0.0098 0.0050
29 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 0.0066 -0.0260
30 F :g500 -0.0000 0.0001 -0.0142 0.0215 -0.0009 -0.0000 -0.0662
Orbital 8 9 10 11 12
1 F :s -0.2262 0.0543 0.0003 0.0000 0.3928
2 F :s -1.3468 0.2258 0.0034 0.0000 0.8329
3 F :s 3.2957 1.1936 -1.5288 -0.0000 -7.3078
4 F :s -2.5174 -20.6646 -4.5248 0.0000 10.4969
5 F :s -18.1313 -5.0190 4.3224 0.0000 13.2529
6 F :pz 0.0475 -0.4033 0.6101 0.0000 -0.0819
7 F :pz 0.0239 -6.4722 -5.6360 0.0000 -0.2297
8 F :pz 2.0664 41.5348 24.3040 -0.0000 -0.8849
9 F :pz 3.8789 2.1611 -1.1358 -0.0000 -2.3171
10 F :dxx 0.0853 0.0131 -0.0090 -0.0799 -0.1745
11 F :dyy 0.0853 0.0131 -0.0090 0.0799 -0.1745
12 F :dzz 0.0592 -0.1224 -0.0101 -0.0000 -0.1810
13 F :dxx 0.2390 -0.0102 -0.0862 -0.0082 -0.5572
14 F :dyy 0.2390 -0.0102 -0.0862 0.0082 -0.5572
15 F :dzz 0.2725 0.4092 -0.1765 0.0000 -0.6127
16 F :dxx 2.5002 -0.5812 -1.4894 0.3722 -2.7119
17 F :dyy 2.5002 -0.5812 -1.4894 -0.3722 -2.7119
18 F :dzz 1.2481 -7.5037 -3.3301 0.0000 -1.9999
19 F :fxxz -0.0013 -0.0782 -0.0821 0.0106 0.0060
20 F :fyyz -0.0013 -0.0782 -0.0821 -0.0106 0.0060
21 F :fzzz -0.0072 -0.0262 -0.0336 -0.0000 0.0136
22 F :fxxz -0.0726 -2.7387 -2.0242 -0.1208 -0.0028
23 F :fyyz -0.0726 -2.7387 -2.0242 0.1208 -0.0028
24 F :fzzz 0.0439 -1.9315 -2.3860 0.0000 -0.0336
25 F :g500 0.0346 0.0217 -0.0135 -0.0519 -0.0692
26 F :g500 0.0693 0.0433 -0.0271 -0.0000 -0.1384
27 F :g500 0.0533 -0.0283 0.0017 -0.0411 -0.1305
28 F :g500 0.0346 0.0217 -0.0135 0.0519 -0.0692
29 F :g500 0.0533 -0.0283 0.0017 0.0411 -0.1305
30 F :g500 0.0161 -0.1488 -0.0143 -0.0000 -0.0711
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7734 -0.3307 0.6027 -0.1784 0.0000 -0.4090 0.5075
2 F :px 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864
3 F :px 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113
4 F :px 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353
5 F :dxz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257
6 F :dxz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418
7 F :dxz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029
8 F :fxxx 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451
9 F :fxyy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451
10 F :fxzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860
11 F :fxxx 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014
12 F :fxyy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014
13 F :fxzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123
14 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260
15 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260
16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326
Orbital 8 9 10 11
1 F :px 0.0420 0.0000 -2.6515 4.3322
2 F :px 0.2136 -0.0000 1.2336 -1.7679
3 F :px -2.1609 -0.0000 1.8068 -5.9010
4 F :px -0.3359 0.0000 0.1669 -0.8761
5 F :dxz 0.2548 0.0000 0.1311 -0.1004
6 F :dxz -0.2205 -0.0000 0.7978 1.7912
7 F :dxz 1.8444 -0.0000 1.3137 0.4695
8 F :fxxx -0.0173 0.0144 -0.0562 -0.0003
9 F :fxyy -0.0173 -0.0431 -0.0562 -0.0003
10 F :fxzz 0.0454 0.0000 0.0691 0.0957
11 F :fxxx 0.1774 0.0149 -0.1952 0.5835
12 F :fxyy 0.1774 -0.0447 -0.1952 0.5835
13 F :fxzz -1.1278 0.0000 -1.0256 0.3547
14 F :g500 0.1425 -0.1561 -0.2067 -0.2804
15 F :g500 0.1425 0.4682 -0.2067 -0.2804
16 F :g500 0.1674 0.0000 0.2139 -0.1166
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7734 -0.3307 0.6027 -0.1784 -0.0000 -0.4090 0.5075
2 F :py 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864
3 F :py 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113
4 F :py 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353
5 F :dyz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257
6 F :dyz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418
7 F :dyz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029
8 F :fxxy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451
9 F :fyyy 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451
10 F :fyzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860
11 F :fxxy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014
12 F :fyyy 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014
13 F :fyzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123
14 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260
15 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260
16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326
Orbital 8 9 10 11
1 F :py 0.0420 0.0000 -2.6515 4.3322
2 F :py 0.2136 -0.0000 1.2336 -1.7679
3 F :py -2.1609 -0.0000 1.8068 -5.9010
4 F :py -0.3359 0.0000 0.1669 -0.8761
5 F :dyz 0.2548 0.0000 0.1311 -0.1004
6 F :dyz -0.2205 -0.0000 0.7978 1.7912
7 F :dyz 1.8444 -0.0000 1.3137 0.4695
8 F :fxxy -0.0173 -0.0431 -0.0562 -0.0003
9 F :fyyy -0.0173 0.0144 -0.0562 -0.0003
10 F :fyzz 0.0454 0.0000 0.0691 0.0957
11 F :fxxy 0.1774 -0.0447 -0.1952 0.5835
12 F :fyyy 0.1774 0.0149 -0.1952 0.5835
13 F :fyzz -1.1278 0.0000 -1.0256 0.3547
14 F :g500 0.1425 0.4682 -0.2067 -0.2804
15 F :g500 0.1425 -0.1561 -0.2067 -0.2804
16 F :g500 0.1674 0.0000 0.2139 -0.1166
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0025 0.1598 -0.0404 -0.0000 0.1149 -0.1273 -0.1637
2 F :dxy 0.0813 0.0164 0.0291 0.0000 -2.8165 1.5951 2.6952
3 F :dxy 0.9701 -0.7445 -0.4150 0.0000 -0.2695 -0.2789 0.0628
4 F :fxyz 0.0048 -0.0212 -0.0786 -0.0000 0.0929 -0.6957 0.4760
5 F :fxyz -0.0277 0.2416 1.1242 0.0000 0.2955 0.7986 0.0012
6 F :g500 -0.0197 0.1038 -0.0230 -0.2063 0.4146 -0.1507 -0.2942
7 F :g500 -0.0197 0.1038 -0.0230 0.2063 0.4146 -0.1507 -0.2942
8 F :g500 -0.0132 0.0823 -0.0251 -0.0000 -0.0562 -0.5612 -0.6867
Orbital 8
1 F :dxy -3.7974
2 F :dxy 15.3500
3 F :dxy -0.4921
5 F :fxyz -0.0209
6 F :g500 -1.6324
7 F :g500 -1.6324
8 F :g500 -1.6331
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Wed Jan 22 20:01:05 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.0358245903107957
Iter. 1: Coupled cluster CC2 energy : -199.0357961931726436
Iter. 2: Coupled cluster CC2 energy : -199.0382446404217376
Iter. 3: Coupled cluster CC2 energy : -199.0384397672187617
Iter. 4: Coupled cluster CC2 energy : -199.0383781260353260
Iter. 5: Coupled cluster CC2 energy : -199.0383770442775813
Iter. 6: Coupled cluster CC2 energy : -199.0383778394714795
Iter. 7: Coupled cluster CC2 energy : -199.0383779563217104
Iter. 8: Coupled cluster CC2 energy : -199.0383779383596448
Iter. 9: Coupled cluster CC2 energy : -199.0383779390769803
CC2 energy converged to within 0.10D-07 is -199.038377939077
Final 2-norm of the CC vector function: 2.08708107D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4297190897
Total MP2 energy: -199.0358245903
Total CC2 energy: -199.0383779391
+--------------------------------------------+
! 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.168
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7960056174 21.6604146887
2 0.8585296916 23.3617812940
3 1.0238504518 27.8603880166
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.242372321665727
@@ 1 2 -198.179848247468044
@@ 1 3 -198.014527487307419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0943 %
Double Excitation Contribution : 2.9057 %
||T1||/||T2|| : 5.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.693184 |
| 7 7 | 1 1 | 183 | | -0.693184 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.046361 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.046361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3044 %
Double Excitation Contribution : 3.6956 %
||T1||/||T2|| : 5.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.678522 |
| 7 7 | 1 1 | 183 | | 0.678522 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.048027 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.079324 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.048027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196270
Printed all double excitations greater than 0.038448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6322 %
Double Excitation Contribution : 3.3678 %
||T1||/||T2|| : 5.3566
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 | | 0.951732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.041043 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.052293 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.052293 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.044921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036703
--------------------------
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.168
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7594384385 20.6653711344
2 0.7817083194 21.2713654193
3 0.9757868525 26.5525109503
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.278939500556135
@@ 1 2 -198.256669619677297
@@ 1 3 -198.062591086579630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.4286 % / 0.5103 %
||T1||/||T2|| : 10.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.684614 |
| 7 7 | 1 1 | 183 | | 0.684614 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.032719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9225 %
Double Excitation Contribution (+/-): 0.3304 % / 0.7471 %
||T1||/||T2|| : 9.5816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.696463 |
| 7 7 | 1 1 | 183 | | 0.696463 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.037929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8549 %
Double Excitation Contribution (+/-): 0.3960 % / 0.7490 %
||T1||/||T2|| : 9.2914
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 | | 0.960599 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.025866 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.025866 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.026141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021402
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5225413481 14.2190733894
2 0.8304413047 22.5974574054
3 1.0278402361 27.9689555697
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.515836590953654
@@ 2 2 -198.207936634398919
@@ 2 3 -198.010537703024795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4459 %
Double Excitation Contribution : 3.5541 %
||T1||/||T2|| : 5.2093
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 | | 0.966269 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.041149 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.067152 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.057351 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.042087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5794 %
Double Excitation Contribution : 2.4206 %
||T1||/||T2|| : 6.3492
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 | | 0.881074 |
| 5 6 | 3 1 | 113 | | -0.391985 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.033774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2162 %
Double Excitation Contribution : 4.7838 %
||T1||/||T2|| : 4.4614
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 | | 0.948989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.051655 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.057530 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | -0.049833 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.055636 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.059612 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.044710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195158
Printed all double excitations greater than 0.043744
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4981896172 13.5564290830
2 0.7772264601 21.1494078237
3 1.0024771991 27.2787922272
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.540188321877451
@@ 2 2 -198.261151478985880
@@ 2 3 -198.035900739949682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8208 %
Double Excitation Contribution (+/-): 0.3853 % / 0.7939 %
||T1||/||T2|| : 9.1546
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 | | 0.957897 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.030445 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.024622 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.027195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1648 %
Double Excitation Contribution (+/-): 0.2578 % / 0.5774 %
||T1||/||T2|| : 10.8967
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 | | -0.213298 |
| 5 6 | 2 1 | 112 | | 0.865320 |
| 5 6 | 3 1 | 113 | | -0.404596 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | (+) 9400 | -0.003946 |
| 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005553 |
| 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.007579 |
| 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.004312 |
| 6 1 5 1 | 12 12 2 3 | 107 66 | (+) 9597 | -0.004313 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005534 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.004109 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | (+) 14325 | 0.003946 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005553 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.009382 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.010840 |
| 2 5 1 5 | 15 11 1 2 | 15 150 | (+) 21769 | 0.004433 |
| 2 5 1 5 | 15 11 1 2 | 15 150 | (-) 21769 | -0.005015 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.006242 |
| 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | 0.005375 |
| 2 5 1 5 | 2 12 3 2 | 32 151 | (+) 21932 | 0.004930 |
| 2 5 1 5 | 13 14 1 2 | 13 153 | (-) 22205 | 0.003771 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.003992 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | -0.004767 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | -0.004362 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | -0.004977 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | 0.006691 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | -0.007250 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | -0.004325 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | 0.004880 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.006694 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.004744 |
| 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.007477 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | (+) 21949 | 0.005811 |
| 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.009016 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | (+) 21951 | 0.006242 |
| 1 5 2 5 | 8 12 1 2 | 53 151 | (+) 21953 | -0.004071 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.004884 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | 0.005327 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | 0.005884 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | -0.005577 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | 0.004413 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | -0.004084 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | 0.005246 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | -0.005750 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | (+) 22557 | 0.003691 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | -0.004201 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.014681 |
| 6 5 5 5 | 5 11 1 2 | 85 150 | (-) 21839 | 0.006054 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.013133 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.016187 |
| 6 5 5 5 | 5 11 2 2 | 100 150 | (+) 21854 | -0.005563 |
| 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.006568 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.006569 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.003721 |
| 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.005396 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.004720 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.007552 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.005570 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.007464 |
| 5 5 6 5 | 11 10 1 2 | 121 149 | (+) 21729 | 0.006093 |
| 5 5 6 5 | 11 10 1 2 | 121 149 | (-) 21729 | -0.004929 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.006177 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.004602 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | 0.005891 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | -0.004165 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.006784 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.011386 |
| 8 5 7 5 | 7 10 1 2 | 145 149 | (+) 21753 | -0.003996 |
| 8 5 7 5 | 8 10 1 2 | 146 149 | (-) 21754 | -0.005351 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | -0.006216 |
| 8 5 7 5 | 5 16 1 2 | 143 155 | (-) 22627 | 0.004122 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005327 |
| 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.007140 |
| 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.006905 |
| 4 3 1 1 | 8 13 1 3 | 8 43 | (+) 32970 | -0.004093 |
| 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.008019 |
| 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.003926 |
| 6 5 1 1 | 4 6 3 3 | 34 62 | (-) 52302 | -0.003757 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.006818 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.007871 |
| 6 5 1 1 | 11 8 1 3 | 11 64 | (+) 52571 | 0.003958 |
| 6 5 1 1 | 11 8 1 3 | 11 64 | (-) 52571 | -0.004511 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007443 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.004027 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | 0.003847 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.004031 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.008686 |
| 5 5 2 1 | 11 8 1 3 | 56 64 | (-) 52616 | 0.004759 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.004476 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.011340 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.009013 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.009586 |
| 2 5 5 1 | 4 7 1 3 | 85 63 | (+) 52499 | -0.004517 |
| 2 5 5 1 | 4 7 1 3 | 85 63 | (-) 52499 | 0.005833 |
| 2 5 5 1 | 5 7 1 3 | 86 63 | (-) 52500 | 0.004636 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007518 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004787 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.008587 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.008142 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.007452 |
| 2 5 5 1 | 2 8 2 3 | 98 64 | (-) 52658 | -0.004352 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.004260 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.005796 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.014880 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.007885 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | -0.008069 |
| 1 5 6 1 | 27 8 1 3 | 138 64 | (+) 52698 | -0.003699 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.006502 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.003846 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.005085 |
| 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | -0.005859 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.009607 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.005476 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.003787 |
| 6 1 1 5 | 12 12 3 2 | 42 153 | (-) 65596 | -0.004327 |
| 5 1 2 5 | 27 24 1 2 | 72 165 | (-) 67378 | 0.004516 |
| 2 1 5 5 | 6 11 2 2 | 102 152 | (-) 65510 | 0.004168 |
| 2 1 5 5 | 8 17 2 2 | 104 158 | (-) 66388 | 0.004622 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.008888 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.004605 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004479 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.003655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5209 %
Double Excitation Contribution (+/-): 0.4703 % / 1.0088 %
||T1||/||T2|| : 8.1615
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 | | 0.903990 |
| 2 1 | 1 3 | 31 | | 0.218639 |
| 5 6 | 3 1 | 113 | | -0.252765 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.026119 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.027140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024323
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5225413481 14.2190733894
2 0.8304413047 22.5974574054
3 1.0278402361 27.9689555697
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.515836590953654
@@ 3 2 -198.207936634398919
@@ 3 3 -198.010537703024795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4459 %
Double Excitation Contribution : 3.5541 %
||T1||/||T2|| : 5.2093
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 | | 0.966269 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.041149 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.057351 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.067152 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.042087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5794 %
Double Excitation Contribution : 2.4206 %
||T1||/||T2|| : 6.3492
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 | | 0.881074 |
| 5 7 | 3 1 | 121 | | -0.391985 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.033774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2162 %
Double Excitation Contribution : 4.7838 %
||T1||/||T2|| : 4.4614
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 | | 0.948989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.051655 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | -0.049833 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.057530 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.044710 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.055636 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195158
Printed all double excitations greater than 0.043744
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4981896172 13.5564290830
2 0.7772264601 21.1494078237
3 1.0024771991 27.2787922272
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.540188321877451
@@ 3 2 -198.261151478985880
@@ 3 3 -198.035900739949682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8208 %
Double Excitation Contribution (+/-): 0.3853 % / 0.7939 %
||T1||/||T2|| : 9.1546
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 | | 0.957897 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.027195 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.030445 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.024622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1648 %
Double Excitation Contribution (+/-): 0.2578 % / 0.5774 %
||T1||/||T2|| : 10.8967
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 | | -0.213298 |
| 5 7 | 2 1 | 120 | | 0.865320 |
| 5 7 | 3 1 | 121 | | -0.404596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | (+) 10976 | 0.003946 |
| 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005553 |
| 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.007579 |
| 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.004312 |
| 1 1 3 1 | 24 23 1 3 | 77 77 | (+) 11173 | -0.004313 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.003946 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005553 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005534 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.004109 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.006694 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.004744 |
| 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.007477 |
| 3 5 1 5 | 2 23 1 2 | 2 162 | (+) 23508 | 0.004930 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | (+) 23540 | 0.005811 |
| 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.009016 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | (+) 23542 | 0.006242 |
| 3 5 1 5 | 8 23 3 2 | 38 162 | (+) 23544 | -0.004071 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.004884 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | -0.005327 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | -0.004977 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | 0.005246 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | -0.005750 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | (+) 24118 | 0.003691 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | -0.004201 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | 0.005884 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | -0.005577 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | 0.004413 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | -0.004084 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005327 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.016187 |
| 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.006568 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.014681 |
| 1 5 3 5 | 17 22 1 2 | 70 161 | (-) 23430 | 0.006054 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.004602 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.004720 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.007552 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.005570 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.007464 |
| 7 5 5 5 | 11 21 1 2 | 91 160 | (+) 23305 | 0.006093 |
| 7 5 5 5 | 11 21 1 2 | 91 160 | (-) 23305 | -0.004929 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.006569 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.003721 |
| 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.005396 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | 0.005891 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | -0.004165 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.009382 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.010840 |
| 8 5 6 5 | 6 21 1 2 | 116 160 | (+) 23330 | 0.004433 |
| 8 5 6 5 | 6 21 1 2 | 116 160 | (-) 23330 | -0.005015 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | -0.007250 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | 0.004880 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.006784 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.011386 |
| 5 5 7 5 | 12 21 1 2 | 130 160 | (+) 23344 | -0.003996 |
| 5 5 7 5 | 13 21 1 2 | 131 160 | (-) 23345 | -0.005351 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.006242 |
| 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | 0.005375 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.006177 |
| 5 5 7 5 | 11 24 1 2 | 129 163 | (-) 23781 | 0.003771 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.003992 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | -0.004767 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | -0.004362 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | -0.006216 |
| 5 5 7 5 | 10 27 1 2 | 128 166 | (-) 24218 | 0.004122 |
| 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.007140 |
| 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.008019 |
| 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.003926 |
| 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.006905 |
| 6 1 7 2 | 5 19 1 1 | 90 64 | (+) 35152 | -0.004093 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.013133 |
| 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | -0.006691 |
| 8 5 5 6 | 5 17 2 1 | 67 127 | (+) 41429 | 0.005563 |
| 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | 0.004325 |
| 7 5 1 1 | 12 17 1 3 | 12 73 | (-) 53886 | -0.003757 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.008686 |
| 7 5 1 1 | 4 19 3 3 | 34 75 | (-) 54200 | 0.004759 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | 0.003847 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.004476 |
| 5 5 3 1 | 10 18 1 3 | 63 74 | (+) 54083 | -0.004517 |
| 5 5 3 1 | 10 18 1 3 | 63 74 | (-) 54083 | 0.005833 |
| 5 5 3 1 | 11 18 1 3 | 64 74 | (-) 54084 | 0.004636 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007518 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.008587 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.008142 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.007452 |
| 5 5 3 1 | 8 19 1 3 | 61 75 | (-) 54227 | -0.004352 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.011340 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.009013 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.009586 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004787 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.005796 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.014880 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.007885 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | -0.008069 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.004260 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.003787 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.004031 |
| 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | -0.005859 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.007871 |
| 4 5 6 1 | 5 19 1 3 | 116 75 | (+) 54282 | -0.003699 |
| 1 5 7 1 | 1 18 1 3 | 120 74 | (-) 54140 | -0.004511 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.009607 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.005476 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007443 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.004027 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.006502 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.003846 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.005085 |
| 7 1 1 5 | 5 23 2 2 | 20 164 | (-) 67180 | -0.004327 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005272 |
| 3 1 5 5 | 14 22 1 2 | 95 163 | (-) 67109 | 0.004168 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.008888 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.004605 |
| 8 2 2 6 | 5 8 1 1 | 50 176 | (-) 68962 | 0.004516 |
| 3 2 5 6 | 1 1 1 1 | 82 169 | (-) 67972 | 0.004622 |
| 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.006818 |
| 2 5 7 2 | 2 14 1 1 | 87 59 | (+) 78157 | -0.003958 |
| 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.003655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5209 %
Double Excitation Contribution (+/-): 0.4703 % / 1.0088 %
||T1||/||T2|| : 8.1615
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 | | 0.903990 |
| 3 1 | 1 3 | 31 | | 0.218639 |
| 5 7 | 3 1 | 121 | | -0.252765 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.026119 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.027140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024323
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7956819808 21.6516080875
2 0.7960059233 21.6604230134
3 1.1004264588 29.9441271664
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.242695958312254
@@ 4 2 -198.242372015736549
@@ 4 3 -197.937951480232073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7897 %
Double Excitation Contribution : 3.2103 %
||T1||/||T2|| : 5.4909
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 | | -0.691483 |
| 7 6 | 1 1 | 71 | | 0.691492 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.042126 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.042126 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042126 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5978 %
Double Excitation Contribution : 3.4022 %
||T1||/||T2|| : 5.3285
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 | | 0.691455 |
| 7 6 | 1 1 | 71 | | 0.691364 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.047969 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.044502 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.044508 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.047975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1768 %
Double Excitation Contribution : 4.8232 %
||T1||/||T2|| : 4.4422
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 | | 0.686763 |
| 3 2 | 1 1 | 25 | | 0.686841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 2206 | -0.009527 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 2238 | -0.010174 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 2263 | 0.009366 |
| 8 2 6 1 | 2 1 1 2 | 112 16 | 2302 | -0.009649 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 6586 | 0.009364 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 8046 | 0.010173 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 6616 | -0.010867 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | 7784 | -0.012772 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 7811 | -0.010866 |
| 8 1 6 2 | 2 9 1 1 | 112 54 | 7850 | 0.008823 |
| 3 5 1 6 | 1 10 2 1 | 16 120 | 17390 | -0.009648 |
| 4 5 2 6 | 1 10 1 1 | 46 120 | 17420 | 0.008825 |
| 4 1 1 1 | 2 22 2 2 | 10 49 | 26126 | -0.033241 |
| 4 1 1 1 | 4 22 2 2 | 12 49 | 26128 | -0.013798 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | 26227 | -0.037772 |
| 4 1 1 1 | 4 23 2 2 | 12 50 | 26228 | 0.016506 |
| 4 1 1 1 | 7 25 3 3 | 23 79 | 29139 | -0.018280 |
| 3 1 2 1 | 1 22 1 2 | 25 49 | 26141 | -0.032320 |
| 3 1 2 1 | 3 22 1 2 | 27 49 | 26143 | -0.014170 |
| 3 1 2 1 | 14 24 1 3 | 38 78 | 29054 | -0.020817 |
| 3 1 2 1 | 15 24 1 3 | 39 78 | 29055 | -0.014990 |
| 3 1 2 1 | 1 25 1 3 | 25 79 | 29141 | 0.014931 |
| 2 1 3 1 | 3 24 1 3 | 42 78 | 29058 | -0.013669 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | 29167 | -0.037770 |
| 2 1 3 1 | 13 25 1 3 | 52 79 | 29168 | 0.016504 |
| 8 1 5 1 | 6 22 2 2 | 68 49 | 26184 | -0.018282 |
| 8 1 5 1 | 8 22 2 2 | 70 49 | 26186 | 0.014933 |
| 8 1 5 1 | 3 24 2 3 | 65 78 | 29081 | -0.032316 |
| 8 1 5 1 | 5 24 2 3 | 67 78 | 29083 | -0.014168 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | -0.041152 |
| 8 1 5 1 | 5 25 2 3 | 67 79 | 29183 | 0.018309 |
| 7 1 6 1 | 13 21 1 2 | 83 48 | 26099 | -0.020820 |
| 7 1 6 1 | 14 21 1 2 | 84 48 | 26100 | -0.014992 |
| 7 1 6 1 | 10 24 1 3 | 80 78 | 29096 | -0.033237 |
| 7 1 6 1 | 12 24 1 3 | 82 78 | 29098 | -0.013796 |
| 6 1 7 1 | 2 21 1 2 | 87 48 | 26103 | -0.013671 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | -0.041154 |
| 6 1 7 1 | 12 22 1 2 | 97 49 | 26213 | 0.018311 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.010590 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | 67254 | 0.008858 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | 70239 | 0.008859 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | 67269 | 0.009821 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.010593 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | 70224 | 0.009822 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.043398 |
| 8 1 1 5 | 3 26 3 1 | 19 140 | 76251 | -0.022550 |
| 8 1 1 5 | 5 26 3 1 | 21 140 | 76253 | 0.019779 |
| 8 1 1 5 | 2 27 1 1 | 2 141 | 76334 | -0.024697 |
| 8 1 1 5 | 6 27 1 1 | 6 141 | 76338 | -0.010907 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.043490 |
| 7 1 2 5 | 6 27 1 1 | 30 141 | 76362 | -0.026516 |
| 7 1 2 5 | 7 27 1 1 | 31 141 | 76363 | -0.022026 |
| 7 1 2 5 | 9 27 1 1 | 33 141 | 76365 | 0.011321 |
| 6 1 3 5 | 6 26 1 1 | 45 140 | 76277 | -0.028842 |
| 6 1 3 5 | 7 26 1 1 | 46 140 | 76278 | 0.012380 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.036119 |
| 6 1 3 5 | 6 27 1 1 | 45 141 | 76377 | -0.023263 |
| 6 1 3 5 | 7 27 1 1 | 46 141 | 76378 | -0.018872 |
| 6 1 3 5 | 9 27 1 1 | 48 141 | 76380 | 0.009433 |
| 4 1 5 5 | 6 26 1 1 | 60 140 | 76292 | -0.023585 |
| 4 1 5 5 | 7 26 1 1 | 61 140 | 76293 | 0.010094 |
| 2 1 7 5 | 4 25 1 1 | 89 139 | 76221 | -0.012781 |
| 2 1 7 5 | 5 25 1 1 | 90 139 | 76222 | -0.016344 |
| 2 1 7 5 | 6 25 1 1 | 91 139 | 76223 | 0.019773 |
| 8 2 1 6 | 7 2 2 1 | 15 170 | 79247 | -0.023584 |
| 8 2 1 6 | 8 2 2 1 | 16 170 | 79248 | 0.010093 |
| 8 2 1 6 | 1 3 1 1 | 1 171 | 79333 | -0.018870 |
| 8 2 1 6 | 3 3 1 1 | 3 171 | 79335 | 0.009431 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.043483 |
| 8 2 1 6 | 7 3 2 1 | 15 171 | 79347 | -0.026512 |
| 8 2 1 6 | 8 3 2 1 | 16 171 | 79348 | -0.022024 |
| 8 2 1 6 | 2 3 3 1 | 18 171 | 79350 | 0.011319 |
| 7 2 2 6 | 6 2 1 1 | 30 170 | 79262 | -0.028840 |
| 7 2 2 6 | 7 2 1 1 | 31 170 | 79263 | 0.012379 |
| 4 2 5 6 | 5 1 1 1 | 59 169 | 79191 | -0.012780 |
| 4 2 5 6 | 6 1 1 1 | 60 169 | 79192 | -0.016342 |
| 4 2 5 6 | 7 1 1 1 | 61 169 | 79193 | 0.019771 |
| 3 2 6 6 | 2 2 1 1 | 72 170 | 79304 | -0.024694 |
| 3 2 6 6 | 6 2 1 1 | 76 170 | 79308 | -0.010906 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.043391 |
| 2 2 7 6 | 4 1 1 1 | 89 169 | 79221 | -0.022546 |
| 2 2 7 6 | 6 1 1 1 | 91 169 | 79223 | 0.019778 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.036112 |
| 2 2 7 6 | 15 2 1 1 | 100 170 | 79332 | -0.023260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.008785
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7817084133 21.2713679743
2 0.7961375889 21.6640058154
3 1.0926973508 29.7338074386
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.256669525784758
@@ 4 2 -198.242240350180737
@@ 4 3 -197.945680588248450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9225 %
Double Excitation Contribution (+/-): 0.3304 % / 0.7471 %
||T1||/||T2|| : 9.5816
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 | | 0.696465 |
| 7 6 | 1 1 | 71 | | 0.696462 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.004836 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004841 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006819 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004780 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | 0.004836 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006819 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004780 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004841 |
| 8 6 6 5 | 4 1 1 2 | 114 96 | (-) 13984 | -0.004236 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004973 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004973 |
| 7 5 5 6 | 1 12 2 1 | 96 122 | (-) 17762 | -0.004236 |
| 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | 0.004249 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.005144 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | 0.007112 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006057 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.005144 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007112 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006057 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006338 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009845 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006759 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009355 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012160 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006702 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008102 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006438 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007353 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019832 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.008920 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.005063 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.014564 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | 0.008967 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007547 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.018094 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.009749 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.008203 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013100 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.013547 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008052 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006951 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.006701 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.008102 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.006439 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007353 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018095 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.008203 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009749 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013100 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.013547 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.008052 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006951 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019833 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008920 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.005063 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.014564 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.008967 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007547 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006338 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009845 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009355 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012160 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006759 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.013342 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.013273 |
| 8 5 1 1 | 3 21 2 2 | 11 49 | (+) 67143 | -0.007357 |
| 8 5 1 1 | 3 21 2 2 | 11 49 | (-) 67143 | 0.006887 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.006335 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.007098 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.009371 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | 0.008441 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007756 |
| 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006189 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.007800 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004699 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.009371 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.008441 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007756 |
| 8 5 1 1 | 2 24 2 3 | 10 80 | (-) 70242 | -0.004557 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.007800 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004699 |
| 7 5 2 1 | 1 22 1 2 | 25 50 | (-) 67257 | -0.004557 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.007682 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | 0.007231 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006622 |
| 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.006189 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.004456 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.005930 |
| 6 5 3 1 | 14 22 1 3 | 53 78 | (+) 70085 | 0.005089 |
| 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | -0.007301 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007574 |
| 4 5 5 1 | 6 23 2 3 | 68 79 | (-) 70200 | 0.004154 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.004456 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.005930 |
| 3 5 6 1 | 13 20 1 2 | 83 48 | (+) 67115 | 0.005089 |
| 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | -0.007301 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.013342 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.013273 |
| 3 5 6 1 | 11 22 1 3 | 81 78 | (+) 70113 | -0.007357 |
| 3 5 6 1 | 11 22 1 3 | 81 78 | (-) 70113 | 0.006887 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.006335 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.007098 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007574 |
| 2 5 7 1 | 13 21 1 2 | 98 49 | (-) 67230 | 0.004154 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.007682 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007231 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.004152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8299 %
Double Excitation Contribution (+/-): 0.3477 % / 0.8223 %
||T1||/||T2|| : 9.1904
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 | | -0.698852 |
| 7 6 | 1 1 | 71 | | 0.698862 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.023051 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3376 %
Double Excitation Contribution (+/-): 0.5178 % / 1.1447 %
||T1||/||T2|| : 7.6911
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 | | 0.695345 |
| 3 2 | 1 1 | 25 | | 0.695373 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 3 1 1 2 | 113 16 | (+) 2303 | -0.005812 |
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.021793 |
| 8 2 6 1 | 3 1 1 3 | 113 31 | (+) 4493 | 0.011070 |
| 8 2 6 1 | 5 1 1 3 | 115 31 | (+) 4495 | -0.008722 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 7786 | -0.005510 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 8076 | -0.006595 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 8076 | -0.005510 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.021791 |
| 3 5 1 6 | 1 11 2 1 | 16 121 | (+) 17536 | -0.005812 |
| 3 5 1 6 | 1 11 3 1 | 31 121 | (+) 17551 | 0.011069 |
| 3 5 1 6 | 1 13 3 1 | 31 123 | (+) 17843 | -0.008722 |
| 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.013663 |
| 4 1 1 1 | 4 22 2 2 | 12 49 | (-) 26128 | 0.007141 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.018574 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | 0.019242 |
| 4 1 1 1 | 4 23 2 2 | 12 50 | (+) 26228 | 0.009065 |
| 4 1 1 1 | 4 23 2 2 | 12 50 | (-) 26228 | -0.008269 |
| 4 1 1 1 | 6 24 2 3 | 14 78 | (+) 29030 | 0.005340 |
| 4 1 1 1 | 7 25 3 3 | 23 79 | (+) 29139 | -0.006515 |
| 4 1 1 1 | 7 25 3 3 | 23 79 | (-) 29139 | 0.009193 |
| 3 1 2 1 | 1 22 1 2 | 25 49 | (-) 26141 | 0.013195 |
| 3 1 2 1 | 3 22 1 2 | 27 49 | (+) 26143 | -0.008652 |
| 3 1 2 1 | 3 22 1 2 | 27 49 | (-) 26143 | 0.007330 |
| 3 1 2 1 | 14 24 1 3 | 38 78 | (+) 29054 | -0.007606 |
| 3 1 2 1 | 14 24 1 3 | 38 78 | (-) 29054 | 0.010446 |
| 3 1 2 1 | 15 24 1 3 | 39 78 | (+) 29055 | -0.007034 |
| 3 1 2 1 | 15 24 1 3 | 39 78 | (-) 29055 | 0.007546 |
| 3 1 2 1 | 1 25 1 3 | 25 79 | (-) 29141 | -0.007515 |
| 2 1 3 1 | 3 24 1 3 | 42 78 | (+) 29058 | -0.006110 |
| 2 1 3 1 | 3 24 1 3 | 42 78 | (-) 29058 | 0.006880 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.018573 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | 0.019242 |
| 2 1 3 1 | 13 25 1 3 | 52 79 | (+) 29168 | 0.009064 |
| 2 1 3 1 | 13 25 1 3 | 52 79 | (-) 29168 | -0.008268 |
| 8 1 5 1 | 5 21 1 2 | 59 48 | (+) 26075 | 0.005340 |
| 8 1 5 1 | 6 22 2 2 | 68 49 | (+) 26184 | -0.006516 |
| 8 1 5 1 | 6 22 2 2 | 68 49 | (-) 26184 | 0.009194 |
| 8 1 5 1 | 8 22 2 2 | 70 49 | (-) 26186 | -0.007515 |
| 8 1 5 1 | 3 24 2 3 | 65 78 | (-) 29081 | 0.013194 |
| 8 1 5 1 | 5 24 2 3 | 67 78 | (-) 29083 | 0.007329 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | (+) 29182 | -0.006115 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | 0.020952 |
| 8 1 5 1 | 5 25 2 3 | 67 79 | (-) 29183 | -0.009181 |
| 7 1 6 1 | 13 21 1 2 | 83 48 | (+) 26099 | -0.007606 |
| 7 1 6 1 | 13 21 1 2 | 83 48 | (-) 26099 | 0.010447 |
| 7 1 6 1 | 14 21 1 2 | 84 48 | (+) 26100 | -0.007034 |
| 7 1 6 1 | 14 21 1 2 | 84 48 | (-) 26100 | 0.007546 |
| 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.013663 |
| 7 1 6 1 | 12 24 1 3 | 82 78 | (-) 29098 | 0.007141 |
| 6 1 7 1 | 2 21 1 2 | 87 48 | (+) 26103 | -0.006110 |
| 6 1 7 1 | 2 21 1 2 | 87 48 | (-) 26103 | 0.006881 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (+) 26212 | -0.006115 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | 0.020952 |
| 6 1 7 1 | 12 22 1 2 | 97 49 | (-) 26213 | -0.009181 |
| 8 2 5 2 | 5 1 1 1 | 59 82 | (+) 29475 | 0.008651 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.011860 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.011858 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.006370 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.005920 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.005274 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.006371 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.005921 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.005274 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.021999 |
| 8 1 1 5 | 3 26 3 1 | 19 140 | (-) 76251 | 0.011497 |
| 8 1 1 5 | 5 26 3 1 | 21 140 | (-) 76253 | -0.010004 |
| 8 1 1 5 | 2 27 1 1 | 2 141 | (+) 76334 | -0.009950 |
| 8 1 1 5 | 2 27 1 1 | 2 141 | (-) 76334 | 0.012465 |
| 8 1 1 5 | 6 27 1 1 | 6 141 | (-) 76338 | 0.005500 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.018316 |
| 7 1 2 5 | 6 27 1 1 | 30 141 | (-) 76362 | 0.013500 |
| 7 1 2 5 | 7 27 1 1 | 31 141 | (-) 76363 | 0.011016 |
| 7 1 2 5 | 9 27 1 1 | 33 141 | (-) 76365 | -0.005746 |
| 6 1 3 5 | 6 26 1 1 | 45 140 | (-) 76277 | 0.014057 |
| 6 1 3 5 | 7 26 1 1 | 46 140 | (-) 76278 | -0.006450 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.014565 |
| 6 1 3 5 | 6 27 1 1 | 45 141 | (+) 76377 | -0.010981 |
| 6 1 3 5 | 6 27 1 1 | 45 141 | (-) 76377 | 0.011882 |
| 6 1 3 5 | 7 27 1 1 | 46 141 | (+) 76378 | -0.008170 |
| 6 1 3 5 | 7 27 1 1 | 46 141 | (-) 76378 | 0.009423 |
| 4 1 5 5 | 6 26 1 1 | 60 140 | (-) 76292 | 0.011393 |
| 4 1 5 5 | 7 26 1 1 | 61 140 | (-) 76293 | -0.005293 |
| 2 1 7 5 | 4 25 1 1 | 89 139 | (-) 76221 | 0.006472 |
| 2 1 7 5 | 5 25 1 1 | 90 139 | (-) 76222 | 0.008303 |
| 2 1 7 5 | 6 25 1 1 | 91 139 | (-) 76223 | -0.010019 |
| 8 2 1 6 | 7 2 2 1 | 15 170 | (-) 79247 | 0.011392 |
| 8 2 1 6 | 8 2 2 1 | 16 170 | (-) 79248 | -0.005293 |
| 8 2 1 6 | 1 3 1 1 | 1 171 | (-) 79333 | 0.009423 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.018314 |
| 8 2 1 6 | 7 3 2 1 | 15 171 | (-) 79347 | 0.013500 |
| 8 2 1 6 | 8 3 2 1 | 16 171 | (-) 79348 | 0.011015 |
| 8 2 1 6 | 2 3 3 1 | 18 171 | (-) 79350 | -0.005746 |
| 7 2 2 6 | 6 2 1 1 | 30 170 | (-) 79262 | 0.014057 |
| 7 2 2 6 | 7 2 1 1 | 31 170 | (-) 79263 | -0.006450 |
| 4 2 5 6 | 5 1 1 1 | 59 169 | (-) 79191 | 0.006472 |
| 4 2 5 6 | 6 1 1 1 | 60 169 | (-) 79192 | 0.008302 |
| 4 2 5 6 | 7 1 1 1 | 61 169 | (-) 79193 | -0.010018 |
| 3 2 6 6 | 2 2 1 1 | 72 170 | (+) 79304 | -0.009950 |
| 3 2 6 6 | 2 2 1 1 | 72 170 | (-) 79304 | 0.012465 |
| 3 2 6 6 | 6 2 1 1 | 76 170 | (-) 79308 | 0.005500 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.021997 |
| 2 2 7 6 | 4 1 1 1 | 89 169 | (-) 79221 | 0.011496 |
| 2 2 7 6 | 6 1 1 1 | 91 169 | (-) 79223 | -0.010004 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.014564 |
| 2 2 7 6 | 15 2 1 1 | 100 170 | (-) 79332 | 0.011881 |
| 2 2 7 6 | 12 4 1 1 | 97 172 | (+) 79529 | 0.010981 |
| 2 2 7 6 | 10 6 1 1 | 95 174 | (+) 79727 | 0.008170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.005157
*******************************************************************************
--------------------------
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.184
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6132164639 16.6864688037
2 0.6369319400 17.3317997340
3 0.9699220990 26.3929228901
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.425161475153203
@@ 5 2 -198.401445999111758
@@ 5 3 -198.068455840058846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7290 %
Double Excitation Contribution : 3.2710 %
||T1||/||T2|| : 5.4380
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 | | 0.693568 |
| 3 7 | 1 1 | 184 | | -0.693568 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.036339 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.051414 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.045002 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.051414 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.036339 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.045002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3535 %
Double Excitation Contribution : 3.6465 %
||T1||/||T2|| : 5.1404
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 | | 0.690760 |
| 3 7 | 1 1 | 184 | | 0.690760 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.052324 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.042581 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.045403 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.042581 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.052324 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196320
Printed all double excitations greater than 0.038192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3684 %
Double Excitation Contribution : 3.6316 %
||T1||/||T2|| : 5.1513
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 | | 0.962276 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.053274 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.055112 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.055112 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.054120 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | -0.039373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196335
Printed all double excitations greater than 0.038113
*******************************************************************************
--------------------------
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.184
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5835563332 15.8793755906
2 0.6028848524 16.4053313539
3 0.9454753045 25.7276917711
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.454821605884803
@@ 5 2 -198.435493086646346
@@ 5 3 -198.092902634601842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9906 %
Double Excitation Contribution (+/-): 0.3727 % / 0.6367 %
||T1||/||T2|| : 9.9030
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 | | 0.696712 |
| 3 7 | 1 1 | 184 | | 0.696712 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.020586 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.020586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8944 %
Double Excitation Contribution (+/-): 0.3498 % / 0.7558 %
||T1||/||T2|| : 9.4577
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 | | -0.700211 |
| 3 7 | 1 1 | 184 | | 0.700211 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.021172 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.021172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8088 %
Double Excitation Contribution (+/-): 0.4336 % / 0.7576 %
||T1||/||T2|| : 9.1074
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 | | 0.956291 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.022928 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.023720 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.026498 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.023720 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.026498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021829
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5350360878 14.5590725526
2 0.7014767274 19.0881527442
3 1.0112581425 27.5177338516
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.503341851230488
@@ 6 2 -198.336901211657278
@@ 6 3 -198.027119796555695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6604 %
Double Excitation Contribution : 3.3396 %
||T1||/||T2|| : 5.3800
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 | | 0.967050 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.037224 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050075 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.042380 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.037283 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.061130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196632
Printed all double excitations greater than 0.036549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4282 %
Double Excitation Contribution : 3.5718 %
||T1||/||T2|| : 5.1958
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 | | 0.963299 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.066157 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.056289 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.043414 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.038543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9551 %
Double Excitation Contribution : 5.0449 %
||T1||/||T2|| : 4.3384
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 | | 0.951163 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.061764 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.056627 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.046390 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.064121 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.056387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044922
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5215069034 14.1909247170
2 0.6986518504 19.0112839297
3 0.9914287326 26.9781481592
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.516871035661353
@@ 6 2 -198.339726088697375
@@ 6 3 -198.046949206491377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8909 %
Double Excitation Contribution (+/-): 0.3606 % / 0.7486 %
||T1||/||T2|| : 9.4425
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 | | 0.980034 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.021579 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.025094 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.027442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.3915 % / 0.8373 %
||T1||/||T2|| : 8.9657
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 | | 0.978131 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031499 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.025462 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.028427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2633 %
Double Excitation Contribution (+/-): 0.5658 % / 1.1709 %
||T1||/||T2|| : 7.5220
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 | | 0.942235 |
| 5 2 | 3 1 | 48 | | -0.210334 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.030568 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.029542 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.027200 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.030429 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.026760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026357
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5350360878 14.5590725526
2 0.7014767274 19.0881527442
3 1.0112581425 27.5177338516
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.503341851230488
@@ 7 2 -198.336901211657278
@@ 7 3 -198.027119796555695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6604 %
Double Excitation Contribution : 3.3396 %
||T1||/||T2|| : 5.3800
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 | | 0.967050 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.037224 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.037283 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.042380 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050075 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.061130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196632
Printed all double excitations greater than 0.036549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4282 %
Double Excitation Contribution : 3.5718 %
||T1||/||T2|| : 5.1958
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 | | 0.963299 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.056289 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.066157 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.038543 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.043414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9551 %
Double Excitation Contribution : 5.0449 %
||T1||/||T2|| : 4.3384
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 | | 0.951163 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.061764 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.046390 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.056627 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.056387 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.064121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044922
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5215069034 14.1909247170
2 0.6986518504 19.0112839297
3 0.9914287326 26.9781481592
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.516871035661353
@@ 7 2 -198.339726088697375
@@ 7 3 -198.046949206491377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8909 %
Double Excitation Contribution (+/-): 0.3606 % / 0.7486 %
||T1||/||T2|| : 9.4425
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 | | 0.980034 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.021579 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.025094 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.027442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.3915 % / 0.8373 %
||T1||/||T2|| : 8.9657
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 | | 0.978131 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.025462 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.028427 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2633 %
Double Excitation Contribution (+/-): 0.5658 % / 1.1709 %
||T1||/||T2|| : 7.5220
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 | | 0.942235 |
| 5 3 | 3 1 | 56 | | -0.210334 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.030568 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.029542 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.027200 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.026760 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.030429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026357
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6132160331 16.6864570804
2 0.6167802073 16.7834431930
3 1.2841982190 34.9448111391
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.425161905977234
@@ 8 2 -198.421597731811858
@@ 8 3 -197.754179720070908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7290 %
Double Excitation Contribution : 3.2710 %
||T1||/||T2|| : 5.4380
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 | | 0.693554 |
| 3 6 | 1 1 | 71 | | 0.693583 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.042476 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.038862 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.038863 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.042477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8219 %
Double Excitation Contribution : 3.1781 %
||T1||/||T2|| : 5.5195
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 | | 0.693798 |
| 3 6 | 1 1 | 71 | | -0.693720 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.042350 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.037509 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.037514 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.042355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0719 %
Double Excitation Contribution : 4.9281 %
||T1||/||T2|| : 4.3922
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 | | 0.687488 |
| 7 2 | 1 1 | 25 | | 0.687448 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | -0.046347 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | -0.046345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044399
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6028840639 16.4053098969
2 0.6177980421 16.8111398868
3 1.2770589235 34.7505410263
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.435493875175894
@@ 8 2 -198.420579897012828
@@ 8 3 -197.761319015570251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8944 %
Double Excitation Contribution (+/-): 0.3498 % / 0.7558 %
||T1||/||T2|| : 9.4577
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 | | 0.700211 |
| 3 6 | 1 1 | 71 | | 0.700212 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.004522 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.004522 |
| 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | 0.007416 |
| 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | 0.007416 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.006041 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.006041 |
| 5 3 1 2 | 27 6 3 1 | 83 30 | (-) 5825 | -0.007088 |
| 6 3 2 2 | 14 6 1 1 | 98 30 | (-) 5840 | -0.007088 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007187 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007187 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.013536 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.013536 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004756 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.005765 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007023 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008643 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.008643 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007023 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004756 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.007656 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007655 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.008104 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.006387 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016866 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.008241 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005607 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006668 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007197 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007345 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | -0.008118 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | -0.008521 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008521 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | -0.007197 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | -0.007345 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.006387 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.005607 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006668 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | 0.004467 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.008103 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.007799 |
| 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004629 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.007799 |
| 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | 0.004629 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.013613 |
| 6 4 1 2 | 1 3 2 1 | 16 48 | (+) 26678 | -0.005188 |
| 6 4 1 2 | 1 3 3 1 | 31 48 | (+) 26693 | 0.007563 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.006420 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | 0.004839 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004829 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006916 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004792 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004885 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005557 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | -0.005437 |
| 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | 0.004315 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.004451 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.004537 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.006869 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.004616 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.013613 |
| 7 1 1 2 | 1 11 2 1 | 16 56 | (+) 49162 | -0.005188 |
| 7 1 1 2 | 1 11 3 1 | 31 56 | (+) 49177 | 0.007563 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.006420 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.004839 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.006916 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004792 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004829 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005558 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | -0.005438 |
| 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | -0.004315 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.004885 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004537 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004451 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.004616 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.005765 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.008767 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006086 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008273 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.012318 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006410 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.006371 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.005761 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006784 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.020434 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008402 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.004467 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.013866 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008118 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.007853 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.016867 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018614 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008241 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007685 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.009177 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.013453 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007644 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006410 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006371 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005762 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006784 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.018614 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007685 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009177 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.013453 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007644 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020435 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008402 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.013866 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007853 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008767 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008273 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012318 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.004206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8252 %
Double Excitation Contribution (+/-): 0.3698 % / 0.8050 %
||T1||/||T2|| : 9.1716
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 | | 0.700937 |
| 3 6 | 1 1 | 71 | | -0.700934 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.004564 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.004564 |
| 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | -0.007480 |
| 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | 0.007481 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.006097 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.006097 |
| 5 3 1 2 | 27 6 3 1 | 83 30 | (-) 5825 | 0.007180 |
| 6 3 2 2 | 14 6 1 1 | 98 30 | (-) 5840 | -0.007180 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007248 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007249 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.013693 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.013693 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004799 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.005922 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.007123 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.008794 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008794 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007123 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004799 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007738 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007738 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.009945 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.007794 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017542 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.008772 |
| 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004709 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006505 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006470 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007564 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007598 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | -0.008221 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | -0.008619 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008619 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | -0.007564 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | -0.007598 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.007794 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.006505 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006470 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | 0.004512 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.009945 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.007930 |
| 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004662 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.007929 |
| 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | -0.004662 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.013779 |
| 6 4 1 2 | 1 3 2 1 | 16 48 | (+) 26678 | 0.005231 |
| 6 4 1 2 | 1 3 3 1 | 31 48 | (+) 26693 | -0.007647 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.006474 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | 0.004877 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004849 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006999 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004849 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004363 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005615 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | -0.005504 |
| 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | 0.004363 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.004490 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.004490 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.007121 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.005930 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.013779 |
| 7 1 1 2 | 1 11 2 1 | 16 56 | (+) 49162 | -0.005231 |
| 7 1 1 2 | 1 11 3 1 | 31 56 | (+) 49177 | 0.007647 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.006474 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.004877 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.006999 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004849 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004849 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.005615 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | 0.005504 |
| 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | 0.004363 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | 0.004363 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004491 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004491 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005930 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.005922 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008860 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006142 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008378 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.012463 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006480 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.006444 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.005812 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006838 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.020798 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008487 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.004513 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.015784 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.008221 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007973 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.017541 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.019579 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.008772 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007533 |
| 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004709 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009289 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.013633 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007690 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006480 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006444 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005812 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006838 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019580 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007533 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009289 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.013632 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007690 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020799 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008487 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.015783 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007973 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008860 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008378 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012462 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.004336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2942 %
Double Excitation Contribution (+/-): 0.5255 % / 1.1802 %
||T1||/||T2|| : 7.5910
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 | | 0.698095 |
| 7 2 | 1 1 | 25 | | 0.698068 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 1 8 1 2 | 1 16 | (-) 2971 | -0.008236 |
| 5 4 1 1 | 16 8 1 2 | 16 16 | (-) 2986 | -0.008237 |
| 6 4 2 1 | 15 7 1 2 | 99 15 | (-) 2871 | -0.006453 |
| 7 4 3 1 | 15 7 1 2 | 114 15 | (-) 2886 | -0.006453 |
| 7 4 3 1 | 2 8 1 2 | 101 16 | (+) 3071 | 0.005761 |
| 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | 0.009968 |
| 1 4 5 1 | 2 8 1 2 | 116 16 | (+) 3086 | 0.005761 |
| 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | 0.009968 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.021582 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.021856 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.021583 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.021857 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | -0.010988 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | -0.011310 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | -0.010988 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | -0.011310 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | 0.008729 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | 0.010004 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | 0.008729 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | 0.010005 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.005806 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.005807 |
| 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | 0.006507 |
| 5 2 1 3 | 16 5 3 1 | 72 44 | (-) 8586 | 0.005342 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.014750 |
| 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | 0.007800 |
| 5 2 1 3 | 15 12 3 1 | 71 51 | (-) 9971 | -0.009736 |
| 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | -0.012428 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | 0.007035 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | -0.012427 |
| 2 2 6 3 | 2 4 1 1 | 170 43 | (-) 8486 | -0.009736 |
| 2 2 6 3 | 3 12 1 1 | 171 51 | (-) 10071 | 0.005342 |
| 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | 0.006507 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | -0.009929 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | -0.012505 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | -0.009929 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | -0.012505 |
| 1 7 5 6 | 3 4 1 1 | 117 74 | (-) 14571 | -0.005540 |
| 1 7 5 6 | 18 4 1 1 | 132 74 | (-) 14586 | -0.005540 |
| 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.020623 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.016507 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | -0.016854 |
| 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | -0.011050 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | -0.008317 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | -0.009436 |
| 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | 0.005704 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.005459 |
| 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | -0.011630 |
| 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | -0.013334 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.005459 |
| 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | -0.013334 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | -0.011036 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | -0.011630 |
| 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | -0.016851 |
| 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | -0.009435 |
| 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.020626 |
| 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | -0.011050 |
| 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | 0.005705 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.006666 |
| 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | 0.007369 |
| 2 4 5 2 | 15 3 1 1 | 96 48 | (+) 26758 | -0.005668 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.006666 |
| 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | 0.007369 |
| 3 1 5 2 | 15 11 1 1 | 96 56 | (+) 49242 | -0.005669 |
| 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | 0.015303 |
| 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | 0.006931 |
| 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | 0.019073 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | 0.010708 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | -0.008827 |
| 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | 0.010371 |
| 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | 0.014235 |
| 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | 0.006735 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | -0.008767 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | 0.010425 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | -0.007405 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | 0.009343 |
| 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | -0.008271 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | -0.006850 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | 0.007524 |
| 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | 0.019073 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | 0.010708 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | -0.008828 |
| 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | 0.010371 |
| 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | -0.008271 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.014751 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | 0.014235 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | -0.007801 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | 0.006736 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | -0.007035 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | 0.020723 |
| 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | -0.009751 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | -0.008767 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | 0.010425 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | -0.007405 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | 0.009342 |
| 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | 0.015304 |
| 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | 0.006932 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | -0.006849 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | 0.007523 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | 0.020723 |
| 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | -0.009750 |
| 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | 0.011035 |
| 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | 0.008316 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.005224
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 : -199.0383779390769803
Iter. 1: Coupled cluster CCSD energy : -199.0352304086223398
Iter. 2: Coupled cluster CCSD energy : -199.0400782795097427
Iter. 3: Coupled cluster CCSD energy : -199.0405436067524931
Iter. 4: Coupled cluster CCSD energy : -199.0405186481676196
Iter. 5: Coupled cluster CCSD energy : -199.0405375969000374
Iter. 6: Coupled cluster CCSD energy : -199.0405371722646350
Iter. 7: Coupled cluster CCSD energy : -199.0405367718133505
Iter. 8: Coupled cluster CCSD energy : -199.0405367103787455
Iter. 9: Coupled cluster CCSD energy : -199.0405366779417307
Iter. 10: Coupled cluster CCSD energy : -199.0405366769273598
CCSD energy converged to within 0.10D-07 is -199.040536676927
Final 2-norm of the CC vector function: 2.25313021D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4297190897
Total RSTAR energy: -199.0383779391
Total CCSD energy: -199.0405366769
+--------------------------------------------+
! 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 0.8013816258 21.8067033175
2 0.8717770878 23.7222612805
3 1.0303287694 28.0366720068
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.239155051161674
@@ 1 2 -198.168759589165290
@@ 1 3 -198.010207907524148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1070 %
Double Excitation Contribution : 2.8930 %
||T1||/||T2|| : 5.7937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.692143 |
| 7 7 | 1 1 | 183 | | -0.692143 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.035374 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.035374 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.045986 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.045986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.034017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6516 %
Double Excitation Contribution : 3.3484 %
||T1||/||T2|| : 5.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.676062 |
| 7 7 | 1 1 | 183 | | 0.676062 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.044708 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.067260 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6573 %
Double Excitation Contribution : 3.3427 %
||T1||/||T2|| : 5.3774
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 | | 0.944139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.042925 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.045628 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.045628 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.048706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036566
--------------------------
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 0.7632764631 20.7698090958
2 0.7869097232 21.4129028163
3 0.9795864164 26.6559023444
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.277260213828697
@@ 1 2 -198.253626953738006
@@ 1 3 -198.060950260494991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1666 %
Double Excitation Contribution (+/-): 0.3710 % / 0.4625 %
||T1||/||T2|| : 10.9081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.682422 |
| 7 7 | 1 1 | 183 | | 0.682422 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0352 %
Double Excitation Contribution (+/-): 0.2510 % / 0.7138 %
||T1||/||T2|| : 10.1317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.695397 |
| 7 7 | 1 1 | 183 | | 0.695397 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.035896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9447 %
Double Excitation Contribution (+/-): 0.3065 % / 0.7488 %
||T1||/||T2|| : 9.6828
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 | | 0.957501 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.023665 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.023665 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.027202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020546
*******************************************************************************
--------------------------
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 0.5317128829 14.4686435454
2 0.8306745322 22.6038038495
3 1.0344657417 28.1492447499
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.508823794048652
@@ 2 2 -198.209862144712872
@@ 2 3 -198.006070935210630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7086 %
Double Excitation Contribution : 3.2914 %
||T1||/||T2|| : 5.4206
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 | | 0.964959 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.043773 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.062733 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.049449 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.038709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196681
Printed all double excitations greater than 0.036284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2777 %
Double Excitation Contribution : 2.7223 %
||T1||/||T2|| : 5.9777
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 | | 0.876826 |
| 5 6 | 3 1 | 113 | | -0.390250 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.034700 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.034260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1026 %
Double Excitation Contribution : 4.8974 %
||T1||/||T2|| : 4.4067
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 | | 0.940066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.046186 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.055507 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.060071 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.065144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044260
*******************************************************************************
--------------------------
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 0.5055801837 13.7575366264
2 0.7759805870 21.1155058933
3 1.0064530408 27.3869803831
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.534956493271977
@@ 2 2 -198.264556089891613
@@ 2 3 -198.034083636106033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9760 %
Double Excitation Contribution (+/-): 0.2861 % / 0.7378 %
||T1||/||T2|| : 9.8316
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 | | 0.953220 |
| 5 6 | 3 1 | 113 | | -0.206729 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.028653 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.023746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0979 %
Double Excitation Contribution (+/-): 0.2222 % / 0.6799 %
||T1||/||T2|| : 10.4813
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 | | -0.232438 |
| 5 6 | 2 1 | 112 | | 0.860173 |
| 5 6 | 3 1 | 113 | | -0.400211 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | (+) 9400 | -0.004110 |
| 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005999 |
| 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.006565 |
| 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.004253 |
| 6 1 5 1 | 12 12 2 3 | 107 66 | (+) 9597 | -0.003945 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.006125 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.004032 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | (+) 14325 | 0.004110 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005999 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.008312 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.010875 |
| 2 5 1 5 | 15 11 1 2 | 15 150 | (-) 21769 | -0.004951 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.005172 |
| 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | 0.005069 |
| 2 5 1 5 | 2 12 3 2 | 32 151 | (+) 21932 | 0.004349 |
| 2 5 1 5 | 13 14 1 2 | 13 153 | (-) 22205 | 0.004944 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.004810 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | -0.004980 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | -0.004444 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | -0.005087 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | 0.005954 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | -0.006816 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | -0.003811 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | 0.004719 |
| 2 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.003911 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.007532 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.007785 |
| 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.009857 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | (+) 21949 | 0.006627 |
| 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.009260 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | (+) 21951 | 0.005623 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.003811 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.006935 |
| 1 5 2 5 | 11 14 1 2 | 56 153 | (-) 22248 | -0.003872 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | 0.005952 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | 0.005980 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | -0.005363 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | 0.004052 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | -0.003954 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | 0.004809 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | -0.005616 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | -0.004099 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.012820 |
| 6 5 5 5 | 5 11 1 2 | 85 150 | (-) 21839 | 0.005897 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.011557 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.015991 |
| 6 5 5 5 | 5 11 2 2 | 100 150 | (+) 21854 | -0.004812 |
| 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.006667 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.003875 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.007587 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.005166 |
| 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.003801 |
| 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.004968 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.003904 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.007104 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.004459 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.006645 |
| 5 5 6 5 | 11 10 1 2 | 121 149 | (+) 21729 | 0.005414 |
| 5 5 6 5 | 11 10 1 2 | 121 149 | (-) 21729 | -0.004562 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.009121 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.004829 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.003918 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.006250 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | 0.005463 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.007201 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.011789 |
| 8 5 7 5 | 8 10 1 2 | 146 149 | (-) 21754 | -0.005612 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | -0.004130 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005952 |
| 4 7 3 7 | 4 7 1 1 | 76 189 | (-) 27524 | 0.003911 |
| 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.006440 |
| 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005791 |
| 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.007904 |
| 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.004219 |
| 2 7 3 5 | 1 9 1 2 | 40 104 | (-) 39102 | -0.006275 |
| 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.006837 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.005954 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.007883 |
| 6 5 1 1 | 11 8 1 3 | 11 64 | (-) 52571 | -0.004098 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007757 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.004212 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.004385 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.009567 |
| 5 5 2 1 | 11 8 1 3 | 56 64 | (-) 52616 | 0.004549 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.004916 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.004245 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.015489 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.009142 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.010945 |
| 2 5 5 1 | 4 7 1 3 | 85 63 | (-) 52499 | 0.006351 |
| 2 5 5 1 | 5 7 1 3 | 86 63 | (-) 52500 | 0.004351 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007779 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004607 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.009650 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.008012 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.007092 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.005367 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.005727 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.014812 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008281 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | -0.007702 |
| 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.003915 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.010172 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.004161 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.006201 |
| 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | -0.004465 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.009570 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.005354 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.004980 |
| 6 1 1 5 | 12 12 3 2 | 42 153 | (-) 65596 | -0.005947 |
| 6 1 1 5 | 13 12 3 2 | 43 153 | (-) 65597 | 0.003937 |
| 5 1 2 5 | 7 16 1 2 | 52 157 | (-) 66190 | -0.004552 |
| 5 1 2 5 | 27 24 1 2 | 72 165 | (-) 67378 | 0.004180 |
| 2 1 5 5 | 6 11 2 2 | 102 152 | (-) 65510 | 0.003835 |
| 2 1 5 5 | 8 17 2 2 | 104 158 | (-) 66388 | 0.004536 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.012211 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.007067 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004288 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005504 |
| 3 3 6 5 | 5 7 1 2 | 75 103 | (-) 82545 | -0.004429 |
| 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.004506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.003799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5382 %
Double Excitation Contribution (+/-): 0.3782 % / 1.0837 %
||T1||/||T2|| : 8.2102
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 | | 0.890994 |
| 1 2 | 2 1 | 47 | | -0.206066 |
| 2 1 | 1 3 | 31 | | 0.234212 |
| 5 6 | 3 1 | 113 | | -0.269240 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.025598 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.031039 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.030022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
*******************************************************************************
--------------------------
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 0.5317128829 14.4686435454
2 0.8306745322 22.6038038495
3 1.0344657417 28.1492447499
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.508823794048681
@@ 3 2 -198.209862144712872
@@ 3 3 -198.006070935210630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7086 %
Double Excitation Contribution : 3.2914 %
||T1||/||T2|| : 5.4206
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 | | 0.964959 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.043773 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.049449 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.062733 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.038709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196681
Printed all double excitations greater than 0.036284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2777 %
Double Excitation Contribution : 2.7223 %
||T1||/||T2|| : 5.9777
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 | | 0.876826 |
| 5 7 | 3 1 | 121 | | -0.390250 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.034700 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.034260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1026 %
Double Excitation Contribution : 4.8974 %
||T1||/||T2|| : 4.4067
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 | | 0.940066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.046186 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.055507 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.060071 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.065144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044260
*******************************************************************************
--------------------------
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 0.5055801837 13.7575366264
2 0.7759805870 21.1155058933
3 1.0064530408 27.3869803831
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.534956493271977
@@ 3 2 -198.264556089891613
@@ 3 3 -198.034083636106004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9760 %
Double Excitation Contribution (+/-): 0.2861 % / 0.7378 %
||T1||/||T2|| : 9.8316
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 | | 0.953220 |
| 5 7 | 3 1 | 121 | | -0.206729 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.023746 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.028653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0979 %
Double Excitation Contribution (+/-): 0.2222 % / 0.6799 %
||T1||/||T2|| : 10.4813
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 | | -0.232438 |
| 5 7 | 2 1 | 120 | | 0.860173 |
| 5 7 | 3 1 | 121 | | -0.400211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | (+) 10976 | 0.004110 |
| 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005999 |
| 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.006565 |
| 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.004253 |
| 1 1 3 1 | 24 23 1 3 | 77 77 | (+) 11173 | -0.003945 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.004110 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005999 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.006125 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.004032 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.007532 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.007785 |
| 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.009857 |
| 3 5 1 5 | 2 23 1 2 | 2 162 | (+) 23508 | 0.004349 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | (+) 23540 | 0.006627 |
| 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.009260 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | (+) 23542 | 0.005623 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.006935 |
| 3 5 1 5 | 11 25 1 2 | 11 164 | (-) 23809 | -0.003872 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | -0.005952 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | -0.005087 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | 0.004809 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | -0.005616 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | -0.004099 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | 0.005980 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | -0.005363 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | 0.004052 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | -0.003954 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005952 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.015991 |
| 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.006667 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.012820 |
| 1 5 3 5 | 17 22 1 2 | 70 161 | (-) 23430 | 0.005897 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.003875 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.003918 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.006250 |
| 7 5 5 5 | 13 12 2 2 | 108 151 | (-) 22008 | 0.003911 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.003904 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.007104 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.004459 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.006645 |
| 7 5 5 5 | 11 21 1 2 | 91 160 | (+) 23305 | 0.005414 |
| 7 5 5 5 | 11 21 1 2 | 91 160 | (-) 23305 | -0.004562 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.007587 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.005166 |
| 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.003801 |
| 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.004968 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | 0.005463 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.008312 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.010875 |
| 8 5 6 5 | 6 21 1 2 | 116 160 | (-) 23330 | -0.004951 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | -0.006816 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | 0.004719 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.007201 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.011789 |
| 5 5 7 5 | 13 21 1 2 | 131 160 | (-) 23345 | -0.005612 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.005172 |
| 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | 0.005069 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.009121 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.004829 |
| 5 5 7 5 | 11 24 1 2 | 129 163 | (-) 23781 | 0.004944 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.004810 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | -0.004980 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | -0.004444 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | -0.004130 |
| 5 6 7 6 | 25 4 1 1 | 143 171 | (-) 24963 | 0.003911 |
| 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.006440 |
| 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.007904 |
| 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.004219 |
| 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005791 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.011557 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (-) 41284 | -0.006275 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.003811 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.006837 |
| 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | -0.005954 |
| 8 5 5 6 | 5 17 2 1 | 67 127 | (+) 41429 | 0.004812 |
| 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | 0.003811 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.009567 |
| 7 5 1 1 | 4 19 3 3 | 34 75 | (-) 54200 | 0.004549 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.004245 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.004916 |
| 5 5 3 1 | 10 18 1 3 | 63 74 | (-) 54083 | 0.006351 |
| 5 5 3 1 | 11 18 1 3 | 64 74 | (-) 54084 | 0.004351 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007779 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.009650 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.008012 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.007092 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.015489 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.009142 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.010945 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004607 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.005727 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.014812 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008281 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | -0.007702 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.005367 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.004980 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.004385 |
| 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | -0.004465 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.007883 |
| 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.003915 |
| 1 5 7 1 | 1 18 1 3 | 120 74 | (-) 54140 | -0.004098 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.009570 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.005354 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007757 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.004212 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.010172 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.004161 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.006201 |
| 7 1 1 5 | 5 23 2 2 | 20 164 | (-) 67180 | -0.005947 |
| 7 1 1 5 | 6 23 2 2 | 21 164 | (-) 67181 | 0.003937 |
| 7 1 1 5 | 15 27 2 2 | 30 168 | (-) 67774 | -0.004552 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005504 |
| 3 1 5 5 | 14 22 1 2 | 95 163 | (-) 67109 | 0.003835 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.012211 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.007067 |
| 8 2 2 6 | 5 8 1 1 | 50 176 | (-) 68962 | 0.004180 |
| 3 2 5 6 | 1 1 1 1 | 82 169 | (-) 67972 | 0.004536 |
| 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.005954 |
| 4 1 5 6 | 3 14 1 1 | 57 125 | (-) 84727 | -0.004429 |
| 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.004506 |
| 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.003799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5382 %
Double Excitation Contribution (+/-): 0.3782 % / 1.0837 %
||T1||/||T2|| : 8.2102
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 | | 0.890994 |
| 1 3 | 2 1 | 55 | | -0.206066 |
| 3 1 | 1 3 | 31 | | 0.234212 |
| 5 7 | 3 1 | 121 | | -0.269240 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.025598 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.031039 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.030022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
*******************************************************************************
--------------------------
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 0.8013819093 21.8067110331
2 0.8015576939 21.8114943743
3 1.1077619685 30.1437365386
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.239154767617947
@@ 4 2 -198.238978983060406
@@ 4 3 -197.932774708407635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6324 %
Double Excitation Contribution : 3.3676 %
||T1||/||T2|| : 5.3568
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 | | 0.690449 |
| 7 6 | 1 1 | 71 | | 0.690449 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048302 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.043438 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.043438 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.048302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9045 %
Double Excitation Contribution : 3.0955 %
||T1||/||T2|| : 5.5951
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 | | -0.690752 |
| 7 6 | 1 1 | 71 | | 0.690749 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.041239 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.041239 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.041239 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.041239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9676 %
Double Excitation Contribution : 5.0324 %
||T1||/||T2|| : 4.3441
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 | | 0.684926 |
| 3 2 | 1 1 | 25 | | 0.684910 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.046391 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.051278 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.051280 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.046392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194903
Printed all double excitations greater than 0.044866
*******************************************************************************
--------------------------
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 0.7869113350 21.4129466754
2 0.8014902248 21.8096584482
3 1.1007105150 29.9518567280
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.253625341944741
@@ 4 2 -198.239046452104049
@@ 4 3 -197.939826161912436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0353 %
Double Excitation Contribution (+/-): 0.2510 % / 0.7137 %
||T1||/||T2|| : 10.1320
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 | | 0.695396 |
| 7 6 | 1 1 | 71 | | 0.695396 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.004895 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004720 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004964 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004525 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | 0.004895 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004964 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004525 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004720 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004662 |
| 8 6 6 5 | 3 1 1 2 | 113 96 | (-) 13983 | -0.004020 |
| 8 6 6 5 | 4 1 1 2 | 114 96 | (-) 13984 | -0.004045 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005147 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005147 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004662 |
| 7 5 5 6 | 1 11 2 1 | 96 121 | (-) 17616 | 0.004020 |
| 7 5 5 6 | 1 12 2 1 | 96 122 | (-) 17762 | -0.004045 |
| 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | 0.004081 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | 0.006113 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004528 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.006113 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004528 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004218 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005814 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010632 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007576 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008502 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.012446 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.005462 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.007087 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005504 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007138 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.019486 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.009273 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.005599 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.014259 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | 0.008305 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007664 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.016413 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.007628 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.007783 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.010748 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.012675 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006614 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006519 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.005462 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.007087 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005504 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007138 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.016413 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007783 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.007628 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.010748 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.012675 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006614 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006519 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.019486 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.009273 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.005599 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.014259 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.008305 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007664 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.004218 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005814 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.010632 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008502 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.012446 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007576 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.011710 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.012569 |
| 8 5 1 1 | 3 21 2 2 | 11 49 | (+) 67143 | -0.007207 |
| 8 5 1 1 | 3 21 2 2 | 11 49 | (-) 67143 | 0.007081 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005642 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.007003 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.008436 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | 0.007552 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007914 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.005818 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004448 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.008436 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.007552 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007914 |
| 8 5 1 1 | 2 24 2 3 | 10 80 | (-) 70242 | -0.004534 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.005818 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004448 |
| 7 5 2 1 | 1 22 1 2 | 25 50 | (-) 67257 | -0.004534 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.006010 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | 0.006187 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005957 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.005560 |
| 6 5 3 1 | 14 22 1 3 | 53 78 | (+) 70085 | 0.003978 |
| 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | -0.006814 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006219 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.005560 |
| 3 5 6 1 | 13 20 1 2 | 83 48 | (+) 67115 | 0.003978 |
| 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | -0.006814 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.011710 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.012569 |
| 3 5 6 1 | 11 22 1 3 | 81 78 | (+) 70113 | -0.007207 |
| 3 5 6 1 | 11 22 1 3 | 81 78 | (-) 70113 | 0.007081 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005642 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.007003 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006219 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.006010 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.006187 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.003929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9379 %
Double Excitation Contribution (+/-): 0.2609 % / 0.8012 %
||T1||/||T2|| : 9.6515
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 | | -0.698036 |
| 7 6 | 1 1 | 71 | | 0.698036 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.023078 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4591 %
Double Excitation Contribution (+/-): 0.4002 % / 1.1407 %
||T1||/||T2|| : 7.9936
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 | | 0.694141 |
| 3 2 | 1 1 | 25 | | 0.694143 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 2263 | -0.005225 |
| 8 2 6 1 | 2 1 1 2 | 112 16 | (-) 2302 | 0.005910 |
| 8 2 6 1 | 3 1 1 2 | 113 16 | (-) 2303 | -0.005845 |
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.020471 |
| 8 2 6 1 | 3 1 1 3 | 113 31 | (+) 4493 | 0.012303 |
| 8 2 6 1 | 5 1 1 3 | 115 31 | (+) 4495 | -0.007752 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 6586 | 0.005225 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 7786 | -0.006255 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 8076 | -0.006629 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 8076 | -0.006255 |
| 8 1 6 2 | 2 9 1 1 | 112 54 | (-) 7850 | -0.005558 |
| 3 5 1 6 | 1 10 2 1 | 16 120 | (-) 17390 | -0.005910 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.020471 |
| 3 5 1 6 | 1 11 2 1 | 16 121 | (-) 17536 | 0.005845 |
| 3 5 1 6 | 1 11 3 1 | 31 121 | (+) 17551 | 0.012303 |
| 3 5 1 6 | 1 13 3 1 | 31 123 | (+) 17843 | -0.007752 |
| 4 5 2 6 | 1 10 1 1 | 46 120 | (-) 17420 | 0.005558 |
| 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.011087 |
| 4 1 1 1 | 4 22 2 2 | 12 49 | (-) 26128 | 0.006425 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.014757 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | 0.017684 |
| 4 1 1 1 | 4 23 2 2 | 12 50 | (+) 26228 | 0.007477 |
| 4 1 1 1 | 4 23 2 2 | 12 50 | (-) 26228 | -0.007732 |
| 4 1 1 1 | 7 25 3 3 | 23 79 | (+) 29139 | -0.006372 |
| 4 1 1 1 | 7 25 3 3 | 23 79 | (-) 29139 | 0.010010 |
| 3 1 2 1 | 1 22 1 2 | 25 49 | (-) 26141 | 0.011271 |
| 3 1 2 1 | 3 22 1 2 | 27 49 | (+) 26143 | -0.006973 |
| 3 1 2 1 | 3 22 1 2 | 27 49 | (-) 26143 | 0.006553 |
| 3 1 2 1 | 14 24 1 3 | 38 78 | (+) 29054 | -0.006401 |
| 3 1 2 1 | 14 24 1 3 | 38 78 | (-) 29054 | 0.009538 |
| 3 1 2 1 | 15 24 1 3 | 39 78 | (+) 29055 | -0.005854 |
| 3 1 2 1 | 15 24 1 3 | 39 78 | (-) 29055 | 0.006526 |
| 3 1 2 1 | 1 25 1 3 | 25 79 | (+) 29141 | 0.004984 |
| 3 1 2 1 | 1 25 1 3 | 25 79 | (-) 29141 | -0.009092 |
| 2 1 3 1 | 3 24 1 3 | 42 78 | (+) 29058 | -0.005036 |
| 2 1 3 1 | 3 24 1 3 | 42 78 | (-) 29058 | 0.006211 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.014757 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | 0.017684 |
| 2 1 3 1 | 13 25 1 3 | 52 79 | (+) 29168 | 0.007477 |
| 2 1 3 1 | 13 25 1 3 | 52 79 | (-) 29168 | -0.007732 |
| 8 1 5 1 | 6 22 2 2 | 68 49 | (+) 26184 | -0.006372 |
| 8 1 5 1 | 6 22 2 2 | 68 49 | (-) 26184 | 0.010010 |
| 8 1 5 1 | 8 22 2 2 | 70 49 | (+) 26186 | 0.004984 |
| 8 1 5 1 | 8 22 2 2 | 70 49 | (-) 26186 | -0.009092 |
| 8 1 5 1 | 3 24 2 3 | 65 78 | (-) 29081 | 0.011271 |
| 8 1 5 1 | 5 24 2 3 | 67 78 | (-) 29083 | 0.006553 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | (+) 29182 | -0.008023 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | 0.020542 |
| 8 1 5 1 | 5 25 2 3 | 67 79 | (-) 29183 | -0.009611 |
| 7 1 6 1 | 13 21 1 2 | 83 48 | (+) 26099 | -0.006401 |
| 7 1 6 1 | 13 21 1 2 | 83 48 | (-) 26099 | 0.009538 |
| 7 1 6 1 | 14 21 1 2 | 84 48 | (+) 26100 | -0.005854 |
| 7 1 6 1 | 14 21 1 2 | 84 48 | (-) 26100 | 0.006526 |
| 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.011087 |
| 7 1 6 1 | 12 24 1 3 | 82 78 | (-) 29098 | 0.006425 |
| 6 1 7 1 | 2 21 1 2 | 87 48 | (+) 26103 | -0.005036 |
| 6 1 7 1 | 2 21 1 2 | 87 48 | (-) 26103 | 0.006211 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (+) 26212 | -0.008023 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | 0.020542 |
| 6 1 7 1 | 12 22 1 2 | 97 49 | (-) 26213 | -0.009611 |
| 8 2 5 2 | 5 1 1 1 | 59 82 | (+) 29475 | 0.006973 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.005057 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.006693 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.006693 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.005057 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.005790 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.005539 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.005178 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.005790 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.005539 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.005178 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.024051 |
| 8 1 1 5 | 3 26 3 1 | 19 140 | (-) 76251 | 0.014269 |
| 8 1 1 5 | 5 26 3 1 | 21 140 | (-) 76253 | -0.010760 |
| 8 1 1 5 | 2 27 1 1 | 2 141 | (+) 76334 | -0.006889 |
| 8 1 1 5 | 2 27 1 1 | 2 141 | (-) 76334 | 0.011154 |
| 8 1 1 5 | 6 27 1 1 | 6 141 | (-) 76338 | 0.004976 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.021199 |
| 7 1 2 5 | 6 27 1 1 | 30 141 | (-) 76362 | 0.012744 |
| 7 1 2 5 | 7 27 1 1 | 31 141 | (-) 76363 | 0.012555 |
| 7 1 2 5 | 9 27 1 1 | 33 141 | (-) 76365 | -0.005828 |
| 6 1 3 5 | 6 26 1 1 | 45 140 | (-) 76277 | 0.011425 |
| 6 1 3 5 | 7 26 1 1 | 46 140 | (-) 76278 | -0.006464 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.010814 |
| 6 1 3 5 | 6 27 1 1 | 45 141 | (+) 76377 | -0.009364 |
| 6 1 3 5 | 6 27 1 1 | 45 141 | (-) 76377 | 0.010575 |
| 6 1 3 5 | 7 27 1 1 | 46 141 | (+) 76378 | -0.005488 |
| 6 1 3 5 | 7 27 1 1 | 46 141 | (-) 76378 | 0.008624 |
| 4 1 5 5 | 6 26 1 1 | 60 140 | (-) 76292 | 0.008105 |
| 2 1 7 5 | 4 25 1 1 | 89 139 | (-) 76221 | 0.005827 |
| 2 1 7 5 | 5 25 1 1 | 90 139 | (-) 76222 | 0.008178 |
| 2 1 7 5 | 6 25 1 1 | 91 139 | (-) 76223 | -0.009816 |
| 8 2 1 6 | 7 2 2 1 | 15 170 | (-) 79247 | 0.008105 |
| 8 2 1 6 | 1 3 1 1 | 1 171 | (-) 79333 | 0.008624 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.021198 |
| 8 2 1 6 | 7 3 2 1 | 15 171 | (-) 79347 | 0.012744 |
| 8 2 1 6 | 8 3 2 1 | 16 171 | (-) 79348 | 0.012555 |
| 8 2 1 6 | 2 3 3 1 | 18 171 | (-) 79350 | -0.005828 |
| 7 2 2 6 | 6 2 1 1 | 30 170 | (-) 79262 | 0.011425 |
| 7 2 2 6 | 7 2 1 1 | 31 170 | (-) 79263 | -0.006464 |
| 4 2 5 6 | 5 1 1 1 | 59 169 | (-) 79191 | 0.005827 |
| 4 2 5 6 | 6 1 1 1 | 60 169 | (-) 79192 | 0.008178 |
| 4 2 5 6 | 7 1 1 1 | 61 169 | (-) 79193 | -0.009816 |
| 3 2 6 6 | 2 2 1 1 | 72 170 | (+) 79304 | -0.006889 |
| 3 2 6 6 | 2 2 1 1 | 72 170 | (-) 79304 | 0.011154 |
| 3 2 6 6 | 6 2 1 1 | 76 170 | (-) 79308 | 0.004976 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.024051 |
| 2 2 7 6 | 4 1 1 1 | 89 169 | (-) 79221 | 0.014268 |
| 2 2 7 6 | 6 1 1 1 | 91 169 | (-) 79223 | -0.010760 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.010814 |
| 2 2 7 6 | 15 2 1 1 | 100 170 | (-) 79332 | 0.010574 |
| 2 2 7 6 | 12 4 1 1 | 97 172 | (+) 79529 | 0.009364 |
| 2 2 7 6 | 10 6 1 1 | 95 174 | (+) 79727 | 0.005488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.004965
*******************************************************************************
--------------------------
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 0.6189339288 16.8420489373
2 0.6466036121 17.5949793196
3 0.9784329998 26.6245162821
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.421602748121273
@@ 5 2 -198.393933064856810
@@ 5 3 -198.062103677096275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8066 %
Double Excitation Contribution : 3.1934 %
||T1||/||T2|| : 5.5059
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 | | 0.693525 |
| 3 7 | 1 1 | 184 | | -0.693525 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.049170 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.047623 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.049170 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.047623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5903 %
Double Excitation Contribution : 3.4097 %
||T1||/||T2|| : 5.3224
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 | | 0.691451 |
| 3 7 | 1 1 | 184 | | 0.691451 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048651 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.046180 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048651 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.046180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5187 %
Double Excitation Contribution : 3.4813 %
||T1||/||T2|| : 5.2654
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 | | 0.959667 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.055404 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.046042 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.046042 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037317
*******************************************************************************
--------------------------
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 0.5876150058 15.9898176916
2 0.6082545475 16.5514481903
3 0.9510779460 25.8801474024
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.452921671083146
@@ 5 2 -198.432282129398914
@@ 5 3 -198.089458730919318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0915 %
Double Excitation Contribution (+/-): 0.3006 % / 0.6079 %
||T1||/||T2|| : 10.4439
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 | | 0.696362 |
| 3 7 | 1 1 | 184 | | 0.696362 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.019850 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.019850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0060 %
Double Excitation Contribution (+/-): 0.2650 % / 0.7290 %
||T1||/||T2|| : 9.9801
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 | | -0.700197 |
| 3 7 | 1 1 | 184 | | 0.700197 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.020165 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.020165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9458 %
Double Excitation Contribution (+/-): 0.3205 % / 0.7337 %
||T1||/||T2|| : 9.6880
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 | | 0.950508 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.024281 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.022610 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.022610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020535
*******************************************************************************
--------------------------
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 0.5406261650 14.7111862906
2 0.7085177323 19.2797482334
3 1.0217959794 27.8044829806
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.499910511897923
@@ 6 2 -198.332018944621126
@@ 6 3 -198.018740697490642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6841 %
Double Excitation Contribution : 3.3159 %
||T1||/||T2|| : 5.3998
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 | | 0.965692 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.037304 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.046423 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.040620 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.062356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5708 %
Double Excitation Contribution : 3.4292 %
||T1||/||T2|| : 5.3067
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 | | 0.961873 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.064579 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.050664 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.040808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9127 %
Double Excitation Contribution : 5.0873 %
||T1||/||T2|| : 4.3193
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 | | 0.944016 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.066154 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.067661 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.057372 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.046914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045110
*******************************************************************************
--------------------------
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 0.5265348812 14.3277429520
2 0.7049435857 19.1824907582
3 0.9999219644 27.2092607535
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.514001795737215
@@ 6 2 -198.335593091178708
@@ 6 3 -198.040614712518902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9856 %
Double Excitation Contribution (+/-): 0.2820 % / 0.7324 %
||T1||/||T2|| : 9.8782
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 | | 0.979063 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.023943 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.021472 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.027606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9022 %
Double Excitation Contribution (+/-): 0.2954 % / 0.8023 %
||T1||/||T2|| : 9.4918
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 | | 0.976777 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.030340 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.021177 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.025928 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.021461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3644 %
Double Excitation Contribution (+/-): 0.4249 % / 1.2106 %
||T1||/||T2|| : 7.7551
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 | | 0.931300 |
| 5 2 | 2 1 | 47 | | 0.217388 |
| 5 2 | 3 1 | 48 | | -0.229720 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.033580 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.026702 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.032835 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.027662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025578
*******************************************************************************
--------------------------
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 0.5406261650 14.7111862906
2 0.7085177323 19.2797482334
3 1.0217959794 27.8044829806
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.499910511897923
@@ 7 2 -198.332018944621126
@@ 7 3 -198.018740697490614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6841 %
Double Excitation Contribution : 3.3159 %
||T1||/||T2|| : 5.3998
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 | | 0.965692 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.040620 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.046423 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.037304 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.062356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5708 %
Double Excitation Contribution : 3.4292 %
||T1||/||T2|| : 5.3067
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 | | 0.961873 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.050664 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.064579 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.040808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9127 %
Double Excitation Contribution : 5.0873 %
||T1||/||T2|| : 4.3193
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 | | 0.944016 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.066154 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.067661 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.046914 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.057372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045110
*******************************************************************************
--------------------------
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 0.5265348812 14.3277429520
2 0.7049435857 19.1824907582
3 0.9999219644 27.2092607535
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.514001795737244
@@ 7 2 -198.335593091178708
@@ 7 3 -198.040614712518902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9856 %
Double Excitation Contribution (+/-): 0.2820 % / 0.7324 %
||T1||/||T2|| : 9.8782
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 | | 0.979063 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.021472 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.023943 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.027606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9022 %
Double Excitation Contribution (+/-): 0.2954 % / 0.8023 %
||T1||/||T2|| : 9.4918
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 | | 0.976777 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.021177 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.025928 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.030340 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.021461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3644 %
Double Excitation Contribution (+/-): 0.4249 % / 1.2106 %
||T1||/||T2|| : 7.7551
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 | | 0.931300 |
| 5 3 | 2 1 | 55 | | 0.217388 |
| 5 3 | 3 1 | 56 | | -0.229720 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.033580 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.026702 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.032835 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.027662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025578
*******************************************************************************
--------------------------
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 0.6189342892 16.8420587447
2 0.6227749396 16.9465681589
3 1.2919799660 35.1565632470
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.421602387707424
@@ 8 2 -198.417761737285218
@@ 8 3 -197.748556710905461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8066 %
Double Excitation Contribution : 3.1934 %
||T1||/||T2|| : 5.5059
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 | | 0.693525 |
| 3 6 | 1 1 | 71 | | 0.693525 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.042577 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.036466 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.036466 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.042577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9396 %
Double Excitation Contribution : 3.0604 %
||T1||/||T2|| : 5.6281
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 | | 0.693851 |
| 3 6 | 1 1 | 71 | | -0.693851 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.042176 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.035080 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.035080 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.042176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9954 %
Double Excitation Contribution : 5.0046 %
||T1||/||T2|| : 4.3568
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 | | 0.686738 |
| 7 2 | 1 1 | 25 | | 0.686713 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.046165 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.046167 |
| 5 6 1 7 | 13 1 2 1 | 41 86 | 16871 | -0.047123 |
| 2 6 6 7 | 2 8 1 1 | 170 93 | 18386 | -0.047125 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | -0.044951 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | -0.044949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194931
Printed all double excitations greater than 0.044742
*******************************************************************************
--------------------------
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 0.6082564542 16.5515000726
2 0.6236247207 16.9696918771
3 1.2845039973 34.9531317907
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.432280222756020
@@ 8 2 -198.416911956252164
@@ 8 3 -197.756032679593204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0060 %
Double Excitation Contribution (+/-): 0.2650 % / 0.7289 %
||T1||/||T2|| : 9.9803
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 | | 0.700197 |
| 3 6 | 1 1 | 71 | | 0.700197 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.020464 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9436 %
Double Excitation Contribution (+/-): 0.2821 % / 0.7744 %
||T1||/||T2|| : 9.6777
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 | | 0.701001 |
| 3 6 | 1 1 | 71 | | -0.701001 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.020630 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.020630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3934 %
Double Excitation Contribution (+/-): 0.3975 % / 1.2091 %
||T1||/||T2|| : 7.8258
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 | | 0.697905 |
| 7 2 | 1 1 | 25 | | 0.697899 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 1 8 1 2 | 1 16 | (-) 2971 | -0.007822 |
| 5 4 1 1 | 16 8 1 2 | 16 16 | (-) 2986 | -0.007822 |
| 6 4 2 1 | 15 7 1 2 | 99 15 | (-) 2871 | -0.005614 |
| 7 4 3 1 | 15 7 1 2 | 114 15 | (-) 2886 | -0.005614 |
| 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | 0.009536 |
| 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | 0.009536 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.020201 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.023700 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.020201 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.023700 |
| 5 3 1 2 | 27 6 3 1 | 83 30 | (-) 5825 | 0.005252 |
| 6 3 2 2 | 14 6 1 1 | 98 30 | (-) 5840 | 0.005252 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | -0.012209 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | -0.013940 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | -0.012210 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | -0.013940 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | 0.007765 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | 0.010724 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | 0.007765 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | 0.010724 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.005660 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.005660 |
| 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | 0.006323 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.011115 |
| 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | 0.006192 |
| 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | -0.009044 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | 0.009169 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | -0.009043 |
| 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | 0.006323 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | -0.006595 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | -0.011155 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | -0.006595 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | -0.011155 |
| 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.024374 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.010567 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | -0.016546 |
| 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | -0.012880 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | -0.005938 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | -0.009135 |
| 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | 0.005700 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.005580 |
| 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | -0.010292 |
| 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | -0.012530 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.005580 |
| 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | -0.012530 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | -0.009210 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | -0.010292 |
| 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | -0.016546 |
| 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | -0.009135 |
| 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.024374 |
| 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | -0.012880 |
| 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | 0.005700 |
| 5 3 2 1 | 1 1 1 2 | 46 16 | (-) 22036 | -0.005156 |
| 1 3 6 1 | 9 1 1 2 | 120 16 | (-) 22110 | 0.006036 |
| 1 3 6 1 | 10 1 1 2 | 121 16 | (-) 22111 | -0.005967 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.006348 |
| 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | 0.007169 |
| 2 4 5 2 | 15 3 1 1 | 96 48 | (+) 26758 | -0.005873 |
| 5 2 3 1 | 20 1 1 2 | 73 16 | (-) 43379 | -0.005156 |
| 4 2 6 1 | 1 1 1 2 | 112 16 | (-) 43418 | 0.006036 |
| 4 2 6 1 | 2 1 1 2 | 113 16 | (-) 43419 | -0.005967 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.006348 |
| 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | 0.007169 |
| 3 1 5 2 | 15 11 1 1 | 96 56 | (+) 49242 | -0.005873 |
| 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | 0.012351 |
| 8 1 1 1 | 3 22 2 2 | 11 49 | (-) 67243 | -0.005863 |
| 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | 0.006114 |
| 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | 0.017237 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | 0.008582 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | -0.008410 |
| 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | 0.011432 |
| 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | 0.011926 |
| 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | 0.005765 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | -0.007731 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | 0.009597 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | -0.006164 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | 0.008444 |
| 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | -0.010061 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | -0.005872 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | 0.006975 |
| 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | 0.017238 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | 0.008582 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | -0.008410 |
| 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | 0.011432 |
| 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | -0.010061 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.011115 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | 0.011926 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | -0.006192 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | 0.005765 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | -0.009169 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | 0.020235 |
| 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | -0.010221 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | -0.007730 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | 0.009597 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | -0.006164 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | 0.008444 |
| 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | 0.012351 |
| 3 1 6 1 | 11 24 1 3 | 81 78 | (-) 70213 | -0.005863 |
| 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | 0.006114 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | -0.005872 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | 0.006975 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | 0.020235 |
| 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | -0.010221 |
| 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | 0.009210 |
| 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | 0.005938 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.010567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.005070
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 : -199.0405366769273598
Iter. 1: Coupled cluster CC3 energy : -199.0542592192230984
Iter. 2: Coupled cluster CC3 energy : -199.0539775827362519
Iter. 3: Coupled cluster CC3 energy : -199.0541376374288518
Iter. 4: Coupled cluster CC3 energy : -199.0541681749385816
Iter. 5: Coupled cluster CC3 energy : -199.0541621895806372
Iter. 6: Coupled cluster CC3 energy : -199.0541622799759693
Iter. 7: Coupled cluster CC3 energy : -199.0541624392532754
Iter. 8: Coupled cluster CC3 energy : -199.0541624037117288
Iter. 9: Coupled cluster CC3 energy : -199.0541624028970489
CC3 energy converged to within 0.10D-07 is -199.054162402897
Final 2-norm of the CC vector function: 1.58774140D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4297190897
Total RSTAR energy: -199.0405366769
Total CC3 energy: -199.0541624029
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.030329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8027662769 21.8443815921
2 0.8722000929 23.7337718347
3 1.0291582335 28.0048201056
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.251396125975759
@@ 1 2 -198.181962310040490
@@ 1 3 -198.025004169361154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3363 %
Double Excitation Contribution : 3.6637 %
||T1||/||T2|| : 5.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.689334 |
| 7 7 | 1 1 | 183 | | -0.689334 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040835 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040835 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.056340 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.056340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4492 %
Double Excitation Contribution : 4.5508 %
||T1||/||T2|| : 4.5798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.671862 |
| 7 7 | 1 1 | 183 | | 0.671862 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.056494 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.089148 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.056494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4953 %
Double Excitation Contribution : 4.5047 %
||T1||/||T2|| : 4.6042
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 | | 0.938597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049655 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.059274 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.059274 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.053688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042449
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.029158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802763 21.844303
2 0.872196 23.733653
3 1.029156 28.004746
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.025006875290671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3363 %
Double Excitation Contribution : 3.6637 %
||T1||/||T2|| : 5.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.689334 |
| 7 7 | 1 1 | 183 | | -0.689334 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040835 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040835 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.056340 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.056340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4492 %
Double Excitation Contribution : 4.5508 %
||T1||/||T2|| : 4.5798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.671862 |
| 7 7 | 1 1 | 183 | | 0.671862 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.056494 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.089148 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.056494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4953 %
Double Excitation Contribution : 4.5047 %
||T1||/||T2|| : 4.6042
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 | | 0.938598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049655 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.059274 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.059274 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.053688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042449
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= 0.872196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802565 21.838911
2 0.871897 23.725528
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= 0.871897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802565 21.838893
2 0.871896 23.725501
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.182266275108987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3721 %
Double Excitation Contribution : 3.6279 %
||T1||/||T2|| : 5.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.689466 |
| 7 7 | 1 1 | 183 | | -0.689466 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040570 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040570 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.055791 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.055791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5125 %
Double Excitation Contribution : 4.4875 %
||T1||/||T2|| : 4.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.672173 |
| 7 7 | 1 1 | 183 | | 0.672173 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.055837 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.087852 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.055837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042367
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.802565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802482 21.836659
Converged root to diff. 0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.251679924392988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3864 %
Double Excitation Contribution : 3.6136 %
||T1||/||T2|| : 5.1646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.689520 |
| 7 7 | 1 1 | 183 | | -0.689520 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040458 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040458 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.055579 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.055579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038019
--------------------------
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= 0.979586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7663197406 20.8526208902
2 0.7890682843 21.4716402525
3 0.9800007287 26.6671763539
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.287842662259777
@@ 1 2 -198.265094118578617
@@ 1 3 -198.074161674225678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.5037 % / 0.5562 %
||T1||/||T2|| : 9.6618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.681831 |
| 7 7 | 1 1 | 183 | | 0.681831 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.038143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7611 %
Double Excitation Contribution (+/-): 0.3176 % / 0.9213 %
||T1||/||T2|| : 8.9284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.694399 |
| 7 7 | 1 1 | 183 | | 0.694399 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.045482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.4129 % / 0.9728 %
||T1||/||T2|| : 8.4361
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 | | 0.956825 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.030092 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.030092 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.030479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023543
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= 0.980001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766321 20.852658
2 0.789070 21.471679
3 0.980002 26.667214
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.074160291543365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.5037 % / 0.5562 %
||T1||/||T2|| : 9.6618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.681831 |
| 7 7 | 1 1 | 183 | | 0.681831 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.038143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7611 %
Double Excitation Contribution (+/-): 0.3176 % / 0.9213 %
||T1||/||T2|| : 8.9284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.694399 |
| 7 7 | 1 1 | 183 | | 0.694399 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.045482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.4129 % / 0.9728 %
||T1||/||T2|| : 8.4361
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 | | 0.956825 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.030092 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.030092 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.030479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023543
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= 0.789070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766002 20.843976
2 0.788788 21.464019
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= 0.788788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766001 20.843954
2 0.788787 21.463996
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 -198.265375054958724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9527 %
Double Excitation Contribution (+/-): 0.4955 % / 0.5519 %
||T1||/||T2|| : 9.7200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.681881 |
| 7 7 | 1 1 | 183 | | 0.681881 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.037586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7763 %
Double Excitation Contribution (+/-): 0.3142 % / 0.9094 %
||T1||/||T2|| : 8.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.694460 |
| 7 7 | 1 1 | 183 | | 0.694460 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.044873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022124
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765971 20.843133
Converged root to diff. 0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.288191331103974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9540 %
Double Excitation Contribution (+/-): 0.4947 % / 0.5513 %
||T1||/||T2|| : 9.7265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.681887 |
| 7 7 | 1 1 | 183 | | 0.681887 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.037540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020455
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.034466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5332627876 14.5108185969
2 0.8297292149 22.5780804564
3 1.0315367101 28.0695417441
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.520899615346025
@@ 2 2 -198.224433188013307
@@ 2 3 -198.022625692838005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6095 %
Double Excitation Contribution : 4.3905 %
||T1||/||T2|| : 4.6665
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 | | 0.959085 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051185 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.080365 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.066590 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.042488 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.047218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6594 %
Double Excitation Contribution : 3.3406 %
||T1||/||T2|| : 5.3791
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 | | 0.873589 |
| 5 6 | 3 1 | 113 | | -0.389983 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.047752 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.037545 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.037402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196631
Printed all double excitations greater than 0.036554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7747 %
Double Excitation Contribution : 7.2253 %
||T1||/||T2|| : 3.5833
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 | | 0.930771 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.069679 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | -0.058174 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.094457 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.077032 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.079519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.053760
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.031537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.533255 14.510599
2 0.829730 22.578104
3 1.031534 28.069461
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.022628657354318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6095 %
Double Excitation Contribution : 4.3905 %
||T1||/||T2|| : 4.6665
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 | | 0.959085 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051185 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.080365 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.066590 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.042488 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.047219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6595 %
Double Excitation Contribution : 3.3405 %
||T1||/||T2|| : 5.3792
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 | | 0.873591 |
| 5 6 | 3 1 | 113 | | -0.389985 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.047751 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.037544 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.037402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196631
Printed all double excitations greater than 0.036554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7747 %
Double Excitation Contribution : 7.2253 %
||T1||/||T2|| : 3.5833
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 | | 0.930772 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.069679 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | -0.058174 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.094457 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.077032 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.079519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.053760
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= 0.829730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532908 14.501175
2 0.829863 22.581722
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= 0.829863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532909 14.501184
2 0.829863 22.581721
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.224299414266710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6876 %
Double Excitation Contribution : 4.3124 %
||T1||/||T2|| : 4.7105
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 | | 0.959551 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050739 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.079002 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.065206 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.041866 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.046615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6954 %
Double Excitation Contribution : 3.3046 %
||T1||/||T2|| : 5.4093
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 | | 0.873905 |
| 5 6 | 3 1 | 113 | | -0.389929 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.046692 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.036532 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.037334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036357
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532501 14.490078
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532500 14.490056
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.521662619313531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7814 %
Double Excitation Contribution : 4.2186 %
||T1||/||T2|| : 4.7649
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 | | 0.960115 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050186 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.077367 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.063556 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.041116 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.045883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195736
Printed all double excitations greater than 0.041078
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.006453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5077112173 13.8155250009
2 0.7751777632 21.0936599454
3 1.0040849856 27.3225423227
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.546451185624619
@@ 2 2 -198.278984639700781
@@ 2 3 -198.050077417292755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6322 %
Double Excitation Contribution (+/-): 0.3880 % / 0.9799 %
||T1||/||T2|| : 8.4917
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 | | 0.950621 |
| 5 6 | 3 1 | 113 | | -0.208953 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.036998 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027537 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.031665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8610 %
Double Excitation Contribution (+/-): 0.2833 % / 0.8557 %
||T1||/||T2|| : 9.3164
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 | | -0.234625 |
| 5 6 | 2 1 | 112 | | 0.857988 |
| 5 6 | 3 1 | 113 | | -0.400674 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.022896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6165 %
Double Excitation Contribution (+/-): 0.5982 % / 1.7853 %
||T1||/||T2|| : 6.3996
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 | | 0.896456 |
| 1 2 | 2 1 | 47 | | -0.203808 |
| 2 1 | 1 3 | 31 | | 0.214396 |
| 5 6 | 3 1 | 113 | | -0.254246 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.033223 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.057659 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.035837 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.033313 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.040142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030877
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= 1.004085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507701 13.815240
2 0.775176 21.093604
3 1.004077 27.322314
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.050085824556589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6322 %
Double Excitation Contribution (+/-): 0.3880 % / 0.9799 %
||T1||/||T2|| : 8.4917
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 | | 0.950625 |
| 5 6 | 3 1 | 113 | | -0.208946 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.036998 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027537 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.031666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8610 %
Double Excitation Contribution (+/-): 0.2833 % / 0.8557 %
||T1||/||T2|| : 9.3165
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 | | -0.234603 |
| 5 6 | 2 1 | 112 | | 0.857992 |
| 5 6 | 3 1 | 113 | | -0.400679 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.022895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6165 %
Double Excitation Contribution (+/-): 0.5982 % / 1.7853 %
||T1||/||T2|| : 6.3996
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 | | 0.896456 |
| 1 2 | 2 1 | 47 | | -0.203807 |
| 2 1 | 1 3 | 31 | | 0.214396 |
| 5 6 | 3 1 | 113 | | -0.254246 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.033223 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.057659 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.035837 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.033313 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.040142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030877
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= 0.775176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507318 13.804837
2 0.775287 21.096636
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= 0.775287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507319 13.804848
2 0.775287 21.096638
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.278875182231872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6589 %
Double Excitation Contribution (+/-): 0.3800 % / 0.9611 %
||T1||/||T2|| : 8.5771
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 | | 0.950953 |
| 5 6 | 3 1 | 113 | | -0.208550 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.036291 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.026840 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8769 %
Double Excitation Contribution (+/-): 0.2789 % / 0.8442 %
||T1||/||T2|| : 9.3829
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 | | -0.233708 |
| 5 6 | 2 1 | 112 | | 0.858326 |
| 5 6 | 3 1 | 113 | | -0.400716 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.022252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021195
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506959 13.795066
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506958 13.795035
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 -198.547204185000510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6849 %
Double Excitation Contribution (+/-): 0.3722 % / 0.9429 %
||T1||/||T2|| : 8.6625
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 | | 0.951261 |
| 5 6 | 3 1 | 113 | | -0.208170 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.035599 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.026174 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022936
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.034466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5332627876 14.5108185969
2 0.8297292149 22.5780804564
3 1.0315367101 28.0695417441
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.520899615346053
@@ 3 2 -198.224433188013336
@@ 3 3 -198.022625692838034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6095 %
Double Excitation Contribution : 4.3905 %
||T1||/||T2|| : 4.6665
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 | | 0.959085 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051185 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.066590 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.080365 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.042488 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.047218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6594 %
Double Excitation Contribution : 3.3406 %
||T1||/||T2|| : 5.3791
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 | | 0.873589 |
| 5 7 | 3 1 | 121 | | -0.389983 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.037545 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.047752 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.037402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196631
Printed all double excitations greater than 0.036554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7747 %
Double Excitation Contribution : 7.2253 %
||T1||/||T2|| : 3.5833
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 | | 0.930771 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | -0.058174 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.069679 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.079519 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.094457 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.077032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.053760
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.031537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.533255 14.510599
2 0.829730 22.578104
3 1.031534 28.069461
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.022628657354375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6095 %
Double Excitation Contribution : 4.3905 %
||T1||/||T2|| : 4.6665
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 | | 0.959085 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051185 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.066590 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.080365 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.042488 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.047219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6595 %
Double Excitation Contribution : 3.3405 %
||T1||/||T2|| : 5.3792
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 | | 0.873591 |
| 5 7 | 3 1 | 121 | | -0.389985 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.037544 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.047751 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.037402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196631
Printed all double excitations greater than 0.036554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7747 %
Double Excitation Contribution : 7.2253 %
||T1||/||T2|| : 3.5833
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 | | 0.930772 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | -0.058174 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.069679 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.079519 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.094457 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.077032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.053760
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= 0.829730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532908 14.501175
2 0.829863 22.581722
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= 0.829863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532909 14.501184
2 0.829863 22.581721
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.224299414266767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6876 %
Double Excitation Contribution : 4.3124 %
||T1||/||T2|| : 4.7105
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 | | 0.959551 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050739 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.065206 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.079002 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.041866 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.046615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6954 %
Double Excitation Contribution : 3.3046 %
||T1||/||T2|| : 5.4093
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 | | 0.873905 |
| 5 7 | 3 1 | 121 | | -0.389929 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.036532 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.046692 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.037334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036357
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532501 14.490078
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532500 14.490056
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.521662619313560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7814 %
Double Excitation Contribution : 4.2186 %
||T1||/||T2|| : 4.7649
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 | | 0.960115 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050186 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.063556 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.077367 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.041116 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.045883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195736
Printed all double excitations greater than 0.041078
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.006453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5077112173 13.8155250009
2 0.7751777632 21.0936599454
3 1.0040849856 27.3225423227
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.546451185624647
@@ 3 2 -198.278984639700809
@@ 3 3 -198.050077417292783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6322 %
Double Excitation Contribution (+/-): 0.3880 % / 0.9799 %
||T1||/||T2|| : 8.4917
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 | | 0.950621 |
| 5 7 | 3 1 | 121 | | -0.208953 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.031665 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.036998 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8610 %
Double Excitation Contribution (+/-): 0.2833 % / 0.8557 %
||T1||/||T2|| : 9.3164
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 | | -0.234625 |
| 5 7 | 2 1 | 120 | | 0.857988 |
| 5 7 | 3 1 | 121 | | -0.400674 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.022896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6165 %
Double Excitation Contribution (+/-): 0.5982 % / 1.7853 %
||T1||/||T2|| : 6.3996
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 | | 0.896456 |
| 1 3 | 2 1 | 55 | | -0.203808 |
| 3 1 | 1 3 | 31 | | 0.214396 |
| 5 7 | 3 1 | 121 | | -0.254246 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.033223 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.040142 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.057659 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.035837 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.033313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030877
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= 1.004085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507701 13.815240
2 0.775176 21.093604
3 1.004077 27.322314
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.050085824556618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6322 %
Double Excitation Contribution (+/-): 0.3880 % / 0.9799 %
||T1||/||T2|| : 8.4917
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 | | 0.950625 |
| 5 7 | 3 1 | 121 | | -0.208946 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.031666 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.036998 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8610 %
Double Excitation Contribution (+/-): 0.2833 % / 0.8557 %
||T1||/||T2|| : 9.3165
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 | | -0.234603 |
| 5 7 | 2 1 | 120 | | 0.857992 |
| 5 7 | 3 1 | 121 | | -0.400679 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.022895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6165 %
Double Excitation Contribution (+/-): 0.5982 % / 1.7853 %
||T1||/||T2|| : 6.3996
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 | | 0.896456 |
| 1 3 | 2 1 | 55 | | -0.203807 |
| 3 1 | 1 3 | 31 | | 0.214396 |
| 5 7 | 3 1 | 121 | | -0.254246 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.033223 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.040142 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.057659 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.035837 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.033313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030877
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= 0.775176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507318 13.804837
2 0.775287 21.096636
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= 0.775287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507319 13.804848
2 0.775287 21.096638
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.278875182231900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6589 %
Double Excitation Contribution (+/-): 0.3800 % / 0.9611 %
||T1||/||T2|| : 8.5771
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 | | 0.950953 |
| 5 7 | 3 1 | 121 | | -0.208550 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030973 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.036291 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.026840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8769 %
Double Excitation Contribution (+/-): 0.2789 % / 0.8442 %
||T1||/||T2|| : 9.3829
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 | | -0.233708 |
| 5 7 | 2 1 | 120 | | 0.858326 |
| 5 7 | 3 1 | 121 | | -0.400716 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.022252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021195
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506959 13.795066
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506958 13.795035
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 -198.547204185000538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6849 %
Double Excitation Contribution (+/-): 0.3722 % / 0.9429 %
||T1||/||T2|| : 8.6625
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 | | 0.951261 |
| 5 7 | 3 1 | 121 | | -0.208170 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030305 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.035599 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.026174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022936
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.107762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8028747356 21.8473329028
2 0.8034582432 21.8632109519
3 1.1046866028 30.0600515803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.251287667300971
@@ 4 2 -198.250704159715809
@@ 4 3 -197.949475800101936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6269 %
Double Excitation Contribution : 4.3731 %
||T1||/||T2|| : 4.6762
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 | | 0.686790 |
| 7 6 | 1 1 | 71 | | 0.686790 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.058704 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.054151 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.054151 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.058704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9791 %
Double Excitation Contribution : 4.0209 %
||T1||/||T2|| : 4.8857
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 | | -0.687403 |
| 7 6 | 1 1 | 71 | | 0.687403 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.051832 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.051832 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051832 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.051832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2354 %
Double Excitation Contribution : 8.7646 %
||T1||/||T2|| : 3.2264
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 | | 0.671343 |
| 3 2 | 1 1 | 25 | | 0.671341 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.076927 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.082209 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.080142 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.082209 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.080142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191034
Printed all double excitations greater than 0.059210
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= 1.104687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802869 21.847165
2 0.803452 21.863029
3 1.104687 30.060058
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.949475566940578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6269 %
Double Excitation Contribution : 4.3731 %
||T1||/||T2|| : 4.6762
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 | | 0.686790 |
| 7 6 | 1 1 | 71 | | 0.686790 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.058704 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.054151 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.054151 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.058704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9791 %
Double Excitation Contribution : 4.0209 %
||T1||/||T2|| : 4.8857
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 | | -0.687403 |
| 7 6 | 1 1 | 71 | | 0.687403 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.051832 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.051832 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051832 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.051832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2354 %
Double Excitation Contribution : 8.7646 %
||T1||/||T2|| : 3.2264
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 | | 0.671344 |
| 3 2 | 1 1 | 25 | | 0.671341 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.076927 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.082209 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.080142 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.082209 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.080142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191034
Printed all double excitations greater than 0.059210
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= 0.803452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802485 21.836714
2 0.803022 21.851332
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= 0.803022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802484 21.836695
2 0.803021 21.851311
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.251141466869285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7190 %
Double Excitation Contribution : 4.2810 %
||T1||/||T2|| : 4.7285
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 | | 0.687127 |
| 7 6 | 1 1 | 71 | | 0.687127 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.057662 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.053100 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.053100 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.057662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0636 %
Double Excitation Contribution : 3.9364 %
||T1||/||T2|| : 4.9400
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 | | -0.687714 |
| 7 6 | 1 1 | 71 | | 0.687714 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.050779 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.050779 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.050779 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.050779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196024
Printed all double excitations greater than 0.039681
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.802484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802483 21.836670
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.251679514558475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7190 %
Double Excitation Contribution : 4.2810 %
||T1||/||T2|| : 4.7285
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 | | 0.687127 |
| 7 6 | 1 1 | 71 | | 0.687127 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.057662 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.053100 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.053100 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.057662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041381
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.100711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7892681596 21.4770791359
2 0.8034292646 21.8624224054
3 1.0992387534 29.9118080563
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.264894243286108
@@ 4 2 -198.250733138266497
@@ 4 3 -197.954923649530087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7503 %
Double Excitation Contribution (+/-): 0.3200 % / 0.9296 %
||T1||/||T2|| : 8.8893
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 | | 0.694360 |
| 7 6 | 1 1 | 71 | | 0.694360 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024705 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.024705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6117 %
Double Excitation Contribution (+/-): 0.3353 % / 1.0529 %
||T1||/||T2|| : 8.4281
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 | | -0.696860 |
| 7 6 | 1 1 | 71 | | 0.696860 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.028378 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6548 %
Double Excitation Contribution (+/-): 0.5574 % / 1.7878 %
||T1||/||T2|| : 6.4529
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 | | 0.691401 |
| 3 2 | 1 1 | 25 | | 0.691403 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.039306 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.039306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.030628
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= 1.099239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.789263 21.476931
2 0.803424 21.862271
3 1.099233 29.911642
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.954929747493139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7503 %
Double Excitation Contribution (+/-): 0.3200 % / 0.9296 %
||T1||/||T2|| : 8.8893
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 | | 0.694360 |
| 7 6 | 1 1 | 71 | | 0.694360 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024705 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.024705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6117 %
Double Excitation Contribution (+/-): 0.3353 % / 1.0529 %
||T1||/||T2|| : 8.4281
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 | | -0.696860 |
| 7 6 | 1 1 | 71 | | 0.696860 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.028378 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6548 %
Double Excitation Contribution (+/-): 0.5574 % / 1.7878 %
||T1||/||T2|| : 6.4529
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 | | 0.691402 |
| 3 2 | 1 1 | 25 | | 0.691403 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.039306 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.039306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.030628
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= 0.803424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788806 21.464516
2 0.803015 21.851144
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= 0.803015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788805 21.464482
2 0.803013 21.851109
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.251148905530329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7752 %
Double Excitation Contribution (+/-): 0.3145 % / 0.9103 %
||T1||/||T2|| : 8.9804
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 | | 0.694460 |
| 7 6 | 1 1 | 71 | | 0.694460 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024190 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.024190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6407 %
Double Excitation Contribution (+/-): 0.3293 % / 1.0301 %
||T1||/||T2|| : 8.5185
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 | | -0.696967 |
| 7 6 | 1 1 | 71 | | 0.696967 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027849 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.027849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023318
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.788805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788792 21.464110
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.265370864887416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7763 %
Double Excitation Contribution (+/-): 0.3142 % / 0.9094 %
||T1||/||T2|| : 8.9845
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 | | 0.694463 |
| 7 6 | 1 1 | 71 | | 0.694463 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024172 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.024172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022124
*******************************************************************************
--------------------------
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= 0.978433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6207778155 16.8922236475
2 0.6482515189 17.6398211452
3 0.9785325528 26.6272252575
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.433384587364401
@@ 5 2 -198.405910884007653
@@ 5 3 -198.075629850050518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8724 %
Double Excitation Contribution : 4.1276 %
||T1||/||T2|| : 4.8195
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 | | 0.690119 |
| 3 7 | 1 1 | 184 | | -0.690119 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.041739 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057677 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.057777 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.057677 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.041739 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.057777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4904 %
Double Excitation Contribution : 4.5096 %
||T1||/||T2|| : 4.6016
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 | | 0.687524 |
| 3 7 | 1 1 | 184 | | 0.687524 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.043434 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057831 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.044373 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.056939 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.044373 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.057831 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.043434 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.056939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3713 %
Double Excitation Contribution : 4.6287 %
||T1||/||T2|| : 4.5392
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 | | 0.953884 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.061325 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.060132 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.060132 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.065935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043029
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= 0.978533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620778 16.892230
2 0.648252 17.639829
3 0.978533 26.627231
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.075629625841600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8724 %
Double Excitation Contribution : 4.1276 %
||T1||/||T2|| : 4.8195
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 | | 0.690119 |
| 3 7 | 1 1 | 184 | | -0.690119 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.041739 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057677 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.057777 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.057677 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.041739 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.057777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4904 %
Double Excitation Contribution : 4.5096 %
||T1||/||T2|| : 4.6016
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 | | 0.687524 |
| 3 7 | 1 1 | 184 | | 0.687524 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.043434 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.057831 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.044373 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.056939 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.044373 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.057831 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.043434 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.056939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3713 %
Double Excitation Contribution : 4.6287 %
||T1||/||T2|| : 4.5392
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 | | 0.953884 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.061325 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.060132 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.060132 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.065935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043029
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= 0.648252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620292 16.878997
2 0.647658 17.623673
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= 0.647658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620291 16.878966
2 0.647657 17.623636
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.406505668872825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9657 %
Double Excitation Contribution : 4.0343 %
||T1||/||T2|| : 4.8772
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 | | 0.690458 |
| 3 7 | 1 1 | 184 | | -0.690458 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.040530 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056844 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.056695 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.056844 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.040530 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.056695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6054 %
Double Excitation Contribution : 4.3946 %
||T1||/||T2|| : 4.6642
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 | | 0.687947 |
| 3 7 | 1 1 | 184 | | 0.687947 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042239 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056897 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.043440 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.055739 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.043440 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.056897 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.042239 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.055739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195556
Printed all double excitations greater than 0.041927
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620255 16.878007
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.433907040280019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9726 %
Double Excitation Contribution : 4.0274 %
||T1||/||T2|| : 4.8816
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 | | 0.690484 |
| 3 7 | 1 1 | 184 | | -0.690484 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.040445 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056778 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.056617 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.056778 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.040445 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.056617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040137
*******************************************************************************
--------------------------
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= 0.951078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5906758219 16.0731067344
2 0.6106064028 16.6154454280
3 0.9518845908 25.9020973235
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.463486580953912
@@ 5 2 -198.443556000085550
@@ 5 3 -198.102277812107047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8160 %
Double Excitation Contribution (+/-): 0.3985 % / 0.7855 %
||T1||/||T2|| : 9.1356
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 | | 0.695439 |
| 3 7 | 1 1 | 184 | | 0.695439 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.025084 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6986 %
Double Excitation Contribution (+/-): 0.3487 % / 0.9526 %
||T1||/||T2|| : 8.7087
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 | | -0.699062 |
| 3 7 | 1 1 | 184 | | 0.699062 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.025613 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.4394 % / 0.9644 %
||T1||/||T2|| : 8.3807
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 | | 0.948861 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.026881 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.025549 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.029232 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.025549 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.029232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023696
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= 0.951885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590679 16.073193
2 0.610610 16.615533
3 0.951887 25.902174
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.102274997337560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8160 %
Double Excitation Contribution (+/-): 0.3985 % / 0.7855 %
||T1||/||T2|| : 9.1356
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 | | 0.695439 |
| 3 7 | 1 1 | 184 | | 0.695439 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.025084 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6986 %
Double Excitation Contribution (+/-): 0.3487 % / 0.9526 %
||T1||/||T2|| : 8.7087
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 | | -0.699062 |
| 3 7 | 1 1 | 184 | | 0.699062 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.025613 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.4394 % / 0.9644 %
||T1||/||T2|| : 8.3807
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 | | 0.948861 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.026881 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.025549 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.029232 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.025549 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.029232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023696
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= 0.610610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590069 16.056599
2 0.610055 16.600453
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= 0.610055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590067 16.056551
2 0.610054 16.600404
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.444108748040946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8443 %
Double Excitation Contribution (+/-): 0.3883 % / 0.7674 %
||T1||/||T2|| : 9.2480
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 | | 0.695539 |
| 3 7 | 1 1 | 184 | | 0.695539 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024493 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.024493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7300 %
Double Excitation Contribution (+/-): 0.3402 % / 0.9297 %
||T1||/||T2|| : 8.8172
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 | | -0.699178 |
| 3 7 | 1 1 | 184 | | 0.699178 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.024996 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.024996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022538
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590044 16.055907
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.464118651495284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8457 %
Double Excitation Contribution (+/-): 0.3878 % / 0.7665 %
||T1||/||T2|| : 9.2540
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 | | 0.695545 |
| 3 7 | 1 1 | 184 | | 0.695545 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024467 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.024467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.021796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5417759961 14.7424747858
2 0.7099285518 19.3181385843
3 1.0180215452 27.7017754000
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.512386406791052
@@ 6 2 -198.344233851109635
@@ 6 3 -198.036140857712866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6742 %
Double Excitation Contribution : 4.3258 %
||T1||/||T2|| : 4.7029
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 | | 0.960880 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045436 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.061035 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.048251 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.042281 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.078177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4397 %
Double Excitation Contribution : 4.5603 %
||T1||/||T2|| : 4.5747
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 | | 0.956597 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.080785 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.066302 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.049032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7717 %
Double Excitation Contribution : 8.2283 %
||T1||/||T2|| : 3.3396
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 | | 0.927679 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.077049 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.120896 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.086688 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.073629 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.062416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.191595
Printed all double excitations greater than 0.057370
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.018022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541767 14.742232
2 0.709919 19.317881
3 1.018028 27.701943
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.036134706482898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6742 %
Double Excitation Contribution : 4.3258 %
||T1||/||T2|| : 4.7029
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 | | 0.960879 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045435 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.061035 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.048251 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.042281 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.078177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4397 %
Double Excitation Contribution : 4.5603 %
||T1||/||T2|| : 4.5747
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 | | 0.956597 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.080785 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.066302 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.049032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7752 %
Double Excitation Contribution : 8.2248 %
||T1||/||T2|| : 3.3404
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 | | 0.927699 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.077037 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.120857 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.086652 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.073607 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.062394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.191599
Printed all double excitations greater than 0.057358
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= 0.709919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541314 14.729898
2 0.709463 19.305474
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= 0.709463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541313 14.729874
2 0.709462 19.305448
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.344700207009396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7714 %
Double Excitation Contribution : 4.2286 %
||T1||/||T2|| : 4.7590
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 | | 0.961345 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.044630 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.059387 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.047505 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.041477 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.076488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5499 %
Double Excitation Contribution : 4.4501 %
||T1||/||T2|| : 4.6337
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 | | 0.957117 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.079095 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.064601 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.048242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042191
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541112 14.724393
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541111 14.724383
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.513051252354103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8159 %
Double Excitation Contribution : 4.1841 %
||T1||/||T2|| : 4.7854
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 | | 0.961568 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.044259 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.058646 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.047157 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.041104 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.075723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040910
*******************************************************************************
--------------------------
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= 0.999922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5285536048 14.3826752150
2 0.7069965291 19.2383541873
3 0.9965638683 27.1178823101
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.525608798124722
@@ 6 2 -198.347165873838918
@@ 6 3 -198.057598534596394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6648 %
Double Excitation Contribution (+/-): 0.3731 % / 0.9621 %
||T1||/||T2|| : 8.5962
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 | | 0.977600 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.024957 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031225 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025902 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.035073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5275 %
Double Excitation Contribution (+/-): 0.4010 % / 1.0714 %
||T1||/||T2|| : 8.1801
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 | | 0.975207 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.038451 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.028577 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.033778 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.025768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3290 %
Double Excitation Contribution (+/-): 0.6639 % / 2.0071 %
||T1||/||T2|| : 6.0365
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 | | 0.925897 |
| 5 2 | 2 1 | 47 | | 0.217615 |
| 5 2 | 3 1 | 48 | | -0.230512 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.039738 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.058557 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.044450 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.035908 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.033131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.032686
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= 0.996564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528540 14.382294
2 0.706982 19.237948
3 0.996551 27.117543
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.057610987988539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6648 %
Double Excitation Contribution (+/-): 0.3731 % / 0.9621 %
||T1||/||T2|| : 8.5962
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 | | 0.977600 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.024957 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031225 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025902 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.035073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5275 %
Double Excitation Contribution (+/-): 0.4010 % / 1.0714 %
||T1||/||T2|| : 8.1801
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 | | 0.975208 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.038451 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.028577 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.033778 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.025768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3290 %
Double Excitation Contribution (+/-): 0.6639 % / 2.0071 %
||T1||/||T2|| : 6.0365
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 | | 0.925898 |
| 5 2 | 2 1 | 47 | | 0.217615 |
| 5 2 | 3 1 | 48 | | -0.230512 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.039738 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.058557 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.044451 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.035908 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.033131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.032686
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= 0.706982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528050 14.368980
2 0.706508 19.225070
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= 0.706508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528049 14.368935
2 0.706507 19.225022
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.347655811872755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6938 %
Double Excitation Contribution (+/-): 0.3650 % / 0.9412 %
||T1||/||T2|| : 8.6923
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 | | 0.977735 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.024236 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.030470 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025496 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.034309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5623 %
Double Excitation Contribution (+/-): 0.3911 % / 1.0465 %
||T1||/||T2|| : 8.2799
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 | | 0.975358 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.037645 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.027794 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.032984 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.025378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023981
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527801 14.362208
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527801 14.362187
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 -198.526361712108098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7089 %
Double Excitation Contribution (+/-): 0.3608 % / 0.9303 %
||T1||/||T2|| : 8.7437
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 | | 0.977807 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.023868 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.030081 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025286 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.033915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022726
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.021796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5417759961 14.7424747858
2 0.7099285518 19.3181385843
3 1.0180215452 27.7017754000
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.512386406791080
@@ 7 2 -198.344233851109664
@@ 7 3 -198.036140857712894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6742 %
Double Excitation Contribution : 4.3258 %
||T1||/||T2|| : 4.7029
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 | | 0.960880 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.042281 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.048251 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.061035 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045436 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.078177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4397 %
Double Excitation Contribution : 4.5603 %
||T1||/||T2|| : 4.5747
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 | | 0.956597 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.066302 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.080785 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.049032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7717 %
Double Excitation Contribution : 8.2283 %
||T1||/||T2|| : 3.3396
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 | | 0.927679 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.077049 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.086688 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.120896 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.062416 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.073629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.191595
Printed all double excitations greater than 0.057370
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.018022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541767 14.742232
2 0.709919 19.317881
3 1.018028 27.701943
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.036134706482926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6742 %
Double Excitation Contribution : 4.3258 %
||T1||/||T2|| : 4.7029
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 | | 0.960879 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.042281 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.048251 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.061035 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045435 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.078177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4397 %
Double Excitation Contribution : 4.5603 %
||T1||/||T2|| : 4.5747
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 | | 0.956597 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.066302 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.080785 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.049032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7752 %
Double Excitation Contribution : 8.2248 %
||T1||/||T2|| : 3.3404
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 | | 0.927699 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.077037 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.086652 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.120857 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.062394 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.073607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.191599
Printed all double excitations greater than 0.057358
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= 0.709919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541314 14.729898
2 0.709463 19.305474
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= 0.709463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541313 14.729874
2 0.709462 19.305448
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.344700207009424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7714 %
Double Excitation Contribution : 4.2286 %
||T1||/||T2|| : 4.7590
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 | | 0.961345 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.041477 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.047505 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.059387 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.044630 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.076488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5499 %
Double Excitation Contribution : 4.4501 %
||T1||/||T2|| : 4.6337
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 | | 0.957117 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.064601 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.079095 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.048242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042191
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541112 14.724393
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541111 14.724383
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.513051252354160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8159 %
Double Excitation Contribution : 4.1841 %
||T1||/||T2|| : 4.7854
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 | | 0.961568 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.041104 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.047157 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.058646 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.044259 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.075723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040910
*******************************************************************************
--------------------------
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= 0.999922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5285536048 14.3826752150
2 0.7069965291 19.2383541873
3 0.9965638683 27.1178823101
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.525608798124750
@@ 7 2 -198.347165873838946
@@ 7 3 -198.057598534596423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6648 %
Double Excitation Contribution (+/-): 0.3731 % / 0.9621 %
||T1||/||T2|| : 8.5962
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 | | 0.977600 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.024957 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025902 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031225 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.035073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5275 %
Double Excitation Contribution (+/-): 0.4010 % / 1.0714 %
||T1||/||T2|| : 8.1801
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 | | 0.975207 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.028577 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.033778 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.038451 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.025768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3290 %
Double Excitation Contribution (+/-): 0.6639 % / 2.0071 %
||T1||/||T2|| : 6.0365
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 | | 0.925897 |
| 5 3 | 2 1 | 55 | | 0.217615 |
| 5 3 | 3 1 | 56 | | -0.230512 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.039738 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.033131 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.044450 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.058557 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.035908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.032686
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= 0.996564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528540 14.382294
2 0.706982 19.237948
3 0.996551 27.117543
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.057610987988568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6648 %
Double Excitation Contribution (+/-): 0.3731 % / 0.9621 %
||T1||/||T2|| : 8.5962
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 | | 0.977600 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.024957 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025902 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031225 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.035073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5275 %
Double Excitation Contribution (+/-): 0.4010 % / 1.0714 %
||T1||/||T2|| : 8.1801
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 | | 0.975208 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.028577 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.033778 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.038451 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.025768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3290 %
Double Excitation Contribution (+/-): 0.6639 % / 2.0071 %
||T1||/||T2|| : 6.0365
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 | | 0.925898 |
| 5 3 | 2 1 | 55 | | 0.217615 |
| 5 3 | 3 1 | 56 | | -0.230512 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.039738 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.033131 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.044451 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.058557 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.035908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.032686
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= 0.706982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528050 14.368980
2 0.706508 19.225070
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= 0.706508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528049 14.368935
2 0.706507 19.225022
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.347655811872784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6938 %
Double Excitation Contribution (+/-): 0.3650 % / 0.9412 %
||T1||/||T2|| : 8.6923
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 | | 0.977735 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.024236 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025496 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.030470 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.034309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5623 %
Double Excitation Contribution (+/-): 0.3911 % / 1.0465 %
||T1||/||T2|| : 8.2799
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 | | 0.975358 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.027794 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.032984 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.037645 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.025378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023981
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527801 14.362208
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527801 14.362187
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 -198.526361712108127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7089 %
Double Excitation Contribution (+/-): 0.3608 % / 0.9303 %
||T1||/||T2|| : 8.7437
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 | | 0.977807 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.023868 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025286 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.030081 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.033915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022726
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.291980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6213889689 16.9088539777
2 0.6253668308 17.0170971037
3 1.1705245412 31.8515930176
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.432773433953770
@@ 8 2 -198.428795572146868
@@ 8 3 -197.883637861704528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7600 %
Double Excitation Contribution : 4.2400 %
||T1||/||T2|| : 4.7523
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 | | 0.689708 |
| 3 6 | 1 1 | 71 | | 0.689709 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.054358 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.047949 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.047949 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.054358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9087 %
Double Excitation Contribution : 4.0913 %
||T1||/||T2|| : 4.8417
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 | | 0.690097 |
| 3 6 | 1 1 | 71 | | -0.690096 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.054091 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.046546 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.046546 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.054091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0523 %
Double Excitation Contribution : 99.9477 %
||T1||/||T2|| : 0.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.006210 |
| 2 7 | 2 1 | 87 | | -0.007929 |
| 2 7 | 3 1 | 88 | | -0.008106 |
| 3 6 | 1 1 | 71 | | 0.006211 |
| 3 6 | 2 1 | 72 | | -0.007931 |
| 3 6 | 3 1 | 73 | | -0.008107 |
| 6 3 | 1 1 | 40 | | -0.009499 |
| 7 2 | 1 1 | 25 | | -0.009495 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.578234 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.232781 |
| 1 8 6 6 | 10 2 1 1 | 121 112 | 36127 | 0.203047 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.207536 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.578172 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.207527 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.232767 |
| 4 5 6 6 | 2 10 1 1 | 113 120 | 58603 | 0.203031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.004573
Printed all double excitations greater than 0.199948
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= 1.170525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621131 16.901824
2 0.625098 17.009776
3 1.179018 32.082722
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= 1.179018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621147 16.902257
2 0.625114 17.010228
3 1.178450 32.067263
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= 1.178450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621145 16.902216
2 0.625113 17.010185
3 1.178488 32.068300
Converged root to diff. -0.000038 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.875674019833127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8038 %
Double Excitation Contribution : 4.1962 %
||T1||/||T2|| : 4.7782
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 | | 0.689868 |
| 3 6 | 1 1 | 71 | | 0.689868 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.053802 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.047397 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.047397 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.053802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9519 %
Double Excitation Contribution : 4.0481 %
||T1||/||T2|| : 4.8686
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 | | 0.690253 |
| 3 6 | 1 1 | 71 | | -0.690253 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.053539 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.045993 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.045993 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.053539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195910
Printed all double excitations greater than 0.040240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0563 %
Double Excitation Contribution : 99.9437 %
||T1||/||T2|| : 0.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.006436 |
| 2 7 | 2 1 | 87 | | -0.008039 |
| 2 7 | 3 1 | 88 | | -0.008273 |
| 3 6 | 1 1 | 71 | | 0.006437 |
| 3 6 | 2 1 | 72 | | -0.008041 |
| 3 6 | 3 1 | 73 | | -0.008274 |
| 6 3 | 1 1 | 40 | | -0.010143 |
| 7 2 | 1 1 | 25 | | -0.010141 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.574493 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.238642 |
| 1 8 6 6 | 10 2 1 1 | 121 112 | 36127 | 0.207393 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.205642 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.574411 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.205631 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.238628 |
| 4 5 6 6 | 2 10 1 1 | 113 120 | 58603 | 0.207375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.004747
Printed all double excitations greater than 0.199944
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= 0.625113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620263 16.878205
2 0.624192 16.985138
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= 0.624192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620261 16.878158
2 0.624191 16.985089
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.429971865858107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9715 %
Double Excitation Contribution : 4.0285 %
||T1||/||T2|| : 4.8809
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 | | 0.690479 |
| 3 6 | 1 1 | 71 | | 0.690479 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.051732 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.045349 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.045349 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195930
Printed all double excitations greater than 0.040142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1168 %
Double Excitation Contribution : 3.8832 %
||T1||/||T2|| : 4.9751
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 | | 0.690853 |
| 3 6 | 1 1 | 71 | | -0.690853 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051461 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.043936 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.043936 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039412
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620257 16.878042
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.433905767026829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9726 %
Double Excitation Contribution : 4.0274 %
||T1||/||T2|| : 4.8816
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 | | 0.690484 |
| 3 6 | 1 1 | 71 | | 0.690484 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.051722 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.045339 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.045339 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.051722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040137
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.284504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6113197785 16.6348573670
2 0.6263174739 17.0429654191
3 1.1563975412 31.4671777933
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.442842624429147
@@ 8 2 -198.427844929017994
@@ 8 3 -197.897764861688131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6589 %
Double Excitation Contribution (+/-): 0.3596 % / 0.9815 %
||T1||/||T2|| : 8.5770
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 | | 0.698917 |
| 3 6 | 1 1 | 71 | | 0.698917 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026384 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023437 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023437 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5674 %
Double Excitation Contribution (+/-): 0.3881 % / 1.0445 %
||T1||/||T2|| : 8.2948
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 | | 0.699617 |
| 3 6 | 1 1 | 71 | | -0.699620 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.026672 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.024212 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.024212 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0766 %
Double Excitation Contribution (+/-): 0.0998 % / 99.8236 %
||T1||/||T2|| : 0.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.008910 |
| 2 7 | 2 1 | 87 | | -0.010538 |
| 2 7 | 3 1 | 88 | | -0.006412 |
| 3 6 | 1 1 | 71 | | 0.008900 |
| 3 6 | 2 1 | 72 | | -0.010524 |
| 3 6 | 3 1 | 73 | | -0.006399 |
| 6 3 | 1 1 | 40 | | 0.012216 |
| 7 2 | 1 1 | 25 | | 0.012200 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.626072 |
| 1 8 6 6 | 10 2 1 1 | 121 112 | (-) 36127 | -0.205299 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.626340 |
| 4 5 6 6 | 2 10 1 1 | 113 120 | (-) 58603 | -0.205379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.005535
Printed all double excitations greater than 0.199923
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= 1.156398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611019 16.626664
2 0.626034 17.035255
3 1.165681 31.719784
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= 1.165681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611061 16.627816
2 0.626053 17.035759
3 1.165039 31.702329
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= 1.165039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611058 16.627736
2 0.626050 17.035678
3 1.165084 31.703539
Converged root to diff. -0.000044 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.889078747320923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6754 %
Double Excitation Contribution (+/-): 0.3551 % / 0.9695 %
||T1||/||T2|| : 8.6310
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 | | 0.698978 |
| 3 6 | 1 1 | 71 | | 0.698978 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026076 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023132 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023132 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5842 %
Double Excitation Contribution (+/-): 0.3834 % / 1.0325 %
||T1||/||T2|| : 8.3444
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 | | 0.699678 |
| 3 6 | 1 1 | 71 | | -0.699679 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.026372 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.023918 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023918 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0839 %
Double Excitation Contribution (+/-): 0.1033 % / 99.8129 %
||T1||/||T2|| : 0.0290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.009089 |
| 2 7 | 2 1 | 87 | | -0.011034 |
| 2 7 | 3 1 | 88 | | -0.006605 |
| 3 6 | 1 1 | 71 | | 0.009076 |
| 3 6 | 2 1 | 72 | | -0.011017 |
| 3 6 | 3 1 | 73 | | -0.006590 |
| 6 3 | 1 1 | 40 | | 0.012992 |
| 7 2 | 1 1 | 25 | | 0.012995 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.621677 |
| 1 8 6 6 | 10 2 1 1 | 121 112 | (-) 36127 | -0.209911 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.622083 |
| 4 5 6 6 | 2 10 1 1 | 113 120 | (-) 58603 | -0.210027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.005792
Printed all double excitations greater than 0.199916
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= 0.626050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610081 16.601135
2 0.625155 17.011346
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= 0.625155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610078 16.601056
2 0.625153 17.011266
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.429009858063608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7288 %
Double Excitation Contribution (+/-): 0.3405 % / 0.9306 %
||T1||/||T2|| : 8.8129
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 | | 0.699172 |
| 3 6 | 1 1 | 71 | | 0.699172 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.025084 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.025084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6434 %
Double Excitation Contribution (+/-): 0.3667 % / 0.9899 %
||T1||/||T2|| : 8.5271
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 | | 0.699895 |
| 3 6 | 1 1 | 71 | | -0.699895 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.025331 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.025331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023295
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610059 16.600562
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.444102964734697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7301 %
Double Excitation Contribution (+/-): 0.3402 % / 0.9297 %
||T1||/||T2|| : 8.8172
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 | | 0.699177 |
| 3 6 | 1 1 | 71 | | 0.699177 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.025065 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.025065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022538
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.4297190897
Total MP2 energy: -199.0358245903
Total CC2 energy: -199.0383779391
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7960056 | 21.66041 | 174703.038 | 97.09 |
| ^1Ag | 2 | 0.8585297 | 23.36178 | 188425.486 | 96.30 |
| ^1Ag | 3 | 1.0238505 | 27.86039 | 224709.198 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7594384 | 20.66537 | 166677.470 | 99.06 |
| ^3Ag | 2 | 0.7817083 | 21.27137 | 171565.144 | 98.92 |
| ^3Ag | 3 | 0.9757869 | 26.55251 | 214160.458 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5225413 | 14.21907 | 114684.569 | 96.45 |
| ^1B3u | 2 | 0.8304413 | 22.59746 | 182260.798 | 97.58 |
| ^1B3u | 3 | 1.0278402 | 27.96896 | 225584.855 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4981896 | 13.55643 | 109339.982 | 98.82 |
| ^3B3u | 2 | 0.7772265 | 21.14941 | 170581.489 | 99.16 |
| ^3B3u | 3 | 1.0024772 | 27.27879 | 220018.312 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5225413 | 14.21907 | 114684.569 | 96.45 |
| ^1B2u | 2 | 0.8304413 | 22.59746 | 182260.798 | 97.58 |
| ^1B2u | 3 | 1.0278402 | 27.96896 | 225584.855 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4981896 | 13.55643 | 109339.982 | 98.82 |
| ^3B2u | 2 | 0.7772265 | 21.14941 | 170581.489 | 99.16 |
| ^3B2u | 3 | 1.0024772 | 27.27879 | 220018.312 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7956820 | 21.65161 | 174632.008 | 96.79 |
| ^1B1g | 2 | 0.7960059 | 21.66042 | 174703.105 | 96.60 |
| ^1B1g | 3 | 1.1004265 | 29.94413 | 241515.689 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7817084 | 21.27137 | 171565.164 | 98.92 |
| ^3B1g | 2 | 0.7961376 | 21.66401 | 174732.002 | 98.83 |
| ^3B1g | 3 | 1.0926974 | 29.73381 | 239819.346 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6132165 | 16.68647 | 134585.456 | 96.73 |
| ^1B1u | 2 | 0.6369319 | 17.33180 | 139790.401 | 96.35 |
| ^1B1u | 3 | 0.9699221 | 26.39292 | 212873.293 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5835563 | 15.87938 | 128075.810 | 98.99 |
| ^3B1u | 2 | 0.6028849 | 16.40533 | 132317.930 | 98.89 |
| ^3B1u | 3 | 0.9454753 | 25.72769 | 207507.842 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5350361 | 14.55907 | 117426.847 | 96.66 |
| ^1B2g | 2 | 0.7014767 | 19.08815 | 153956.345 | 96.43 |
| ^1B2g | 3 | 1.0112581 | 27.51773 | 221945.506 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5215069 | 14.19092 | 114457.534 | 98.89 |
| ^3B2g | 2 | 0.6986519 | 19.01128 | 153336.356 | 98.77 |
| ^3B2g | 3 | 0.9914287 | 26.97815 | 217593.454 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5350361 | 14.55907 | 117426.847 | 96.66 |
| ^1B3g | 2 | 0.7014767 | 19.08815 | 153956.345 | 96.43 |
| ^1B3g | 3 | 1.0112581 | 27.51773 | 221945.506 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5215069 | 14.19092 | 114457.534 | 98.89 |
| ^3B3g | 2 | 0.6986519 | 19.01128 | 153336.356 | 98.77 |
| ^3B3g | 3 | 0.9914287 | 26.97815 | 217593.454 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6132160 | 16.68646 | 134585.362 | 96.73 |
| ^1Au | 2 | 0.6167802 | 16.78344 | 135367.607 | 96.82 |
| ^1Au | 3 | 1.2841982 | 34.94481 | 281848.928 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6028841 | 16.40531 | 132317.756 | 98.89 |
| ^3Au | 2 | 0.6177980 | 16.81114 | 135590.996 | 98.83 |
| ^3Au | 3 | 1.2770589 | 34.75054 | 280282.034 | 98.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2423723217
2 ^1Ag -198.1798482475
3 ^1Ag -198.0145274873
1 ^3Ag -198.2789395006
2 ^3Ag -198.2566696197
3 ^3Ag -198.0625910866
1 ^1B3u -198.5158365910
2 ^1B3u -198.2079366344
3 ^1B3u -198.0105377030
1 ^3B3u -198.5401883219
2 ^3B3u -198.2611514790
3 ^3B3u -198.0359007399
1 ^1B2u -198.5158365910
2 ^1B2u -198.2079366344
3 ^1B2u -198.0105377030
1 ^3B2u -198.5401883219
2 ^3B2u -198.2611514790
3 ^3B2u -198.0359007399
1 ^1B1g -198.2426959583
2 ^1B1g -198.2423720157
3 ^1B1g -197.9379514802
1 ^3B1g -198.2566695258
2 ^3B1g -198.2422403502
3 ^3B1g -197.9456805882
1 ^1B1u -198.4251614752
2 ^1B1u -198.4014459991
3 ^1B1u -198.0684558401
1 ^3B1u -198.4548216059
2 ^3B1u -198.4354930866
3 ^3B1u -198.0929026346
1 ^1B2g -198.5033418512
2 ^1B2g -198.3369012117
3 ^1B2g -198.0271197966
1 ^3B2g -198.5168710357
2 ^3B2g -198.3397260887
3 ^3B2g -198.0469492065
1 ^1B3g -198.5033418512
2 ^1B3g -198.3369012117
3 ^1B3g -198.0271197966
1 ^3B3g -198.5168710357
2 ^3B3g -198.3397260887
3 ^3B3g -198.0469492065
1 ^1Au -198.4251619060
2 ^1Au -198.4215977318
3 ^1Au -197.7541797201
1 ^3Au -198.4354938752
2 ^3Au -198.4205798970
3 ^3Au -197.7613190156
Total SCF energy: -198.4297190897
Total RSTAR energy: -199.0383779391
Total CCSD energy: -199.0405366769
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8013816 | 21.80670 | 175882.935 | 97.11 |
| ^1Ag | 2 | 0.8717771 | 23.72226 | 191332.953 | 96.65 |
| ^1Ag | 3 | 1.0303288 | 28.03667 | 226131.025 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7632765 | 20.76981 | 167519.819 | 99.17 |
| ^3Ag | 2 | 0.7869097 | 21.41290 | 172706.720 | 99.04 |
| ^3Ag | 3 | 0.9795864 | 26.65590 | 214994.366 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5317129 | 14.46864 | 116697.488 | 96.71 |
| ^1B3u | 2 | 0.8306745 | 22.60380 | 182311.985 | 97.28 |
| ^1B3u | 3 | 1.0344657 | 28.14924 | 227038.985 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5055802 | 13.75754 | 110962.023 | 98.98 |
| ^3B3u | 2 | 0.7759806 | 21.11551 | 170308.052 | 99.10 |
| ^3B3u | 3 | 1.0064530 | 27.38698 | 220890.908 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5317129 | 14.46864 | 116697.488 | 96.71 |
| ^1B2u | 2 | 0.8306745 | 22.60380 | 182311.985 | 97.28 |
| ^1B2u | 3 | 1.0344657 | 28.14924 | 227038.985 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5055802 | 13.75754 | 110962.023 | 98.98 |
| ^3B2u | 2 | 0.7759806 | 21.11551 | 170308.052 | 99.10 |
| ^3B2u | 3 | 1.0064530 | 27.38698 | 220890.908 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8013819 | 21.80671 | 175882.998 | 96.63 |
| ^1B1g | 2 | 0.8015577 | 21.81149 | 175921.578 | 96.90 |
| ^1B1g | 3 | 1.1077620 | 30.14374 | 243125.647 | 94.97 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7869113 | 21.41295 | 172707.074 | 99.04 |
| ^3B1g | 2 | 0.8014902 | 21.80966 | 175906.770 | 98.94 |
| ^3B1g | 3 | 1.1007105 | 29.95186 | 241578.032 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6189339 | 16.84205 | 135840.295 | 96.81 |
| ^1B1u | 2 | 0.6466036 | 17.59498 | 141913.088 | 96.59 |
| ^1B1u | 3 | 0.9784330 | 26.62452 | 214741.220 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5876150 | 15.98982 | 128966.586 | 99.09 |
| ^3B1u | 2 | 0.6082545 | 16.55145 | 133496.441 | 99.01 |
| ^3B1u | 3 | 0.9510779 | 25.88015 | 208737.480 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5406262 | 14.71119 | 118653.727 | 96.68 |
| ^1B2g | 2 | 0.7085177 | 19.27975 | 155501.667 | 96.57 |
| ^1B2g | 3 | 1.0217960 | 27.80448 | 224258.294 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5265349 | 14.32774 | 115561.048 | 98.99 |
| ^3B2g | 2 | 0.7049436 | 19.18249 | 154717.232 | 98.90 |
| ^3B2g | 3 | 0.9999220 | 27.20926 | 219457.503 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5406262 | 14.71119 | 118653.727 | 96.68 |
| ^1B3g | 2 | 0.7085177 | 19.27975 | 155501.667 | 96.57 |
| ^1B3g | 3 | 1.0217960 | 27.80448 | 224258.294 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5265349 | 14.32774 | 115561.048 | 98.99 |
| ^3B3g | 2 | 0.7049436 | 19.18249 | 154717.232 | 98.90 |
| ^3B3g | 3 | 0.9999220 | 27.20926 | 219457.503 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6189343 | 16.84206 | 135840.374 | 96.81 |
| ^1Au | 2 | 0.6227749 | 16.94657 | 136683.299 | 96.94 |
| ^1Au | 3 | 1.2919800 | 35.15656 | 283556.824 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6082565 | 16.55150 | 133496.860 | 99.01 |
| ^3Au | 2 | 0.6236247 | 16.96969 | 136869.804 | 98.94 |
| ^3Au | 3 | 1.2845040 | 34.95313 | 281916.039 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2391550512
2 ^1Ag -198.1687595892
3 ^1Ag -198.0102079075
1 ^3Ag -198.2772602138
2 ^3Ag -198.2536269537
3 ^3Ag -198.0609502605
1 ^1B3u -198.5088237940
2 ^1B3u -198.2098621447
3 ^1B3u -198.0060709352
1 ^3B3u -198.5349564933
2 ^3B3u -198.2645560899
3 ^3B3u -198.0340836361
1 ^1B2u -198.5088237940
2 ^1B2u -198.2098621447
3 ^1B2u -198.0060709352
1 ^3B2u -198.5349564933
2 ^3B2u -198.2645560899
3 ^3B2u -198.0340836361
1 ^1B1g -198.2391547676
2 ^1B1g -198.2389789831
3 ^1B1g -197.9327747084
1 ^3B1g -198.2536253419
2 ^3B1g -198.2390464521
3 ^3B1g -197.9398261619
1 ^1B1u -198.4216027481
2 ^1B1u -198.3939330649
3 ^1B1u -198.0621036771
1 ^3B1u -198.4529216711
2 ^3B1u -198.4322821294
3 ^3B1u -198.0894587309
1 ^1B2g -198.4999105119
2 ^1B2g -198.3320189446
3 ^1B2g -198.0187406975
1 ^3B2g -198.5140017957
2 ^3B2g -198.3355930912
3 ^3B2g -198.0406147125
1 ^1B3g -198.4999105119
2 ^1B3g -198.3320189446
3 ^1B3g -198.0187406975
1 ^3B3g -198.5140017957
2 ^3B3g -198.3355930912
3 ^3B3g -198.0406147125
1 ^1Au -198.4216023877
2 ^1Au -198.4177617373
3 ^1Au -197.7485567109
1 ^3Au -198.4322802228
2 ^3Au -198.4169119563
3 ^3Au -197.7560326796
Total SCF energy: -198.4297190897
Total RSTAR energy: -199.0405366769
Total CC3 energy: -199.0541624029
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8024825 | 21.83666 | 176124.545 | 96.39 |
| ^1Ag | 2 | 0.8718961 | 23.72550 | 191359.079 | 95.51 |
| ^1Ag | 3 | 1.0291555 | 28.00475 | 225873.528 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7659711 | 20.84313 | 168111.217 | 98.95 |
| ^3Ag | 2 | 0.7887873 | 21.46400 | 173118.811 | 98.78 |
| ^3Ag | 3 | 0.9800021 | 26.66721 | 215085.600 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5324998 | 14.49006 | 116870.193 | 95.78 |
| ^1B3u | 2 | 0.8298630 | 22.58172 | 182133.872 | 96.70 |
| ^1B3u | 3 | 1.0315337 | 28.06946 | 226395.486 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5069582 | 13.79503 | 111264.467 | 98.68 |
| ^3B3u | 2 | 0.7752872 | 21.09664 | 170155.875 | 98.88 |
| ^3B3u | 3 | 1.0040766 | 27.32231 | 220369.335 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5324998 | 14.49006 | 116870.193 | 95.78 |
| ^1B2u | 2 | 0.8298630 | 22.58172 | 182133.872 | 96.70 |
| ^1B2u | 3 | 1.0315337 | 28.06946 | 226395.486 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5069582 | 13.79503 | 111264.467 | 98.68 |
| ^3B2u | 2 | 0.7752872 | 21.09664 | 170155.875 | 98.88 |
| ^3B2u | 3 | 1.0040766 | 27.32231 | 220369.335 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8024829 | 21.83667 | 176124.634 | 95.72 |
| ^1B1g | 2 | 0.8030209 | 21.85131 | 176242.722 | 96.06 |
| ^1B1g | 3 | 1.1046868 | 30.06006 | 242450.734 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7887915 | 21.46411 | 173119.730 | 98.78 |
| ^3B1g | 2 | 0.8030135 | 21.85111 | 176241.090 | 98.64 |
| ^3B1g | 3 | 1.0992327 | 29.91164 | 241253.680 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6202554 | 16.87801 | 136130.316 | 95.97 |
| ^1B1u | 2 | 0.6476567 | 17.62364 | 142144.222 | 95.61 |
| ^1B1u | 3 | 0.9785328 | 26.62723 | 214763.119 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5900438 | 16.05591 | 129499.634 | 98.85 |
| ^3B1u | 2 | 0.6100537 | 16.60040 | 133891.300 | 98.73 |
| ^3B1u | 3 | 0.9518874 | 25.90217 | 208915.136 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5411112 | 14.72438 | 118760.169 | 95.82 |
| ^1B2g | 2 | 0.7094622 | 19.30545 | 155708.952 | 95.55 |
| ^1B2g | 3 | 1.0180277 | 27.70194 | 223431.251 | 91.78 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5278007 | 14.36219 | 115838.861 | 98.71 |
| ^3B2g | 2 | 0.7065066 | 19.22502 | 155060.272 | 98.56 |
| ^3B2g | 3 | 0.9965514 | 27.11754 | 218717.752 | 97.33 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5411112 | 14.72438 | 118760.169 | 95.82 |
| ^1B3g | 2 | 0.7094622 | 19.30545 | 155708.952 | 95.55 |
| ^1B3g | 3 | 1.0180277 | 27.70194 | 223431.251 | 91.78 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5278007 | 14.36219 | 115838.861 | 98.71 |
| ^3B3g | 2 | 0.7065066 | 19.22502 | 155060.272 | 98.56 |
| ^3B3g | 3 | 0.9965514 | 27.11754 | 218717.752 | 97.33 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6202566 | 16.87804 | 136130.595 | 95.97 |
| ^1Au | 2 | 0.6241905 | 16.98509 | 136993.987 | 96.12 |
| ^1Au | 3 | 1.1784884 | 32.06830 | 258648.301 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6100594 | 16.60056 | 133892.569 | 98.73 |
| ^3Au | 2 | 0.6251525 | 17.01127 | 137205.123 | 98.64 |
| ^3Au | 3 | 1.1650837 | 31.70354 | 255706.303 | 0.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2516799244
2 ^1Ag -198.1822662751
3 ^1Ag -198.0250068753
1 ^3Ag -198.2881913311
2 ^3Ag -198.2653750550
3 ^3Ag -198.0741602915
1 ^1B3u -198.5216626193
2 ^1B3u -198.2242994143
3 ^1B3u -198.0226286574
1 ^3B3u -198.5472041850
2 ^3B3u -198.2788751822
3 ^3B3u -198.0500858246
1 ^1B2u -198.5216626193
2 ^1B2u -198.2242994143
3 ^1B2u -198.0226286574
1 ^3B2u -198.5472041850
2 ^3B2u -198.2788751822
3 ^3B2u -198.0500858246
1 ^1B1g -198.2516795146
2 ^1B1g -198.2511414669
3 ^1B1g -197.9494755669
1 ^3B1g -198.2653708649
2 ^3B1g -198.2511489055
3 ^3B1g -197.9549297475
1 ^1B1u -198.4339070403
2 ^1B1u -198.4065056689
3 ^1B1u -198.0756296258
1 ^3B1u -198.4641186515
2 ^3B1u -198.4441087480
3 ^3B1u -198.1022749973
1 ^1B2g -198.5130512524
2 ^1B2g -198.3447002070
3 ^1B2g -198.0361347065
1 ^3B2g -198.5263617121
2 ^3B2g -198.3476558119
3 ^3B2g -198.0576109880
1 ^1B3g -198.5130512524
2 ^1B3g -198.3447002070
3 ^1B3g -198.0361347065
1 ^3B3g -198.5263617121
2 ^3B3g -198.3476558119
3 ^3B3g -198.0576109880
1 ^1Au -198.4339057670
2 ^1Au -198.4299718659
3 ^1Au -197.8756740198
1 ^3Au -198.4441029647
2 ^3Au -198.4290098581
3 ^3Au -197.8890787473
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 124783.447 31289.110
Date and time (Linux) : Thu Jan 23 04:42:34 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 hours 39 minutes 47 seconds
Total wall time used in DALTON: 8 hours 41 minutes 30 seconds
Date and time (Linux) : Thu Jan 23 04:42:34 2020
Host name : nazare013.cluster
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