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BSE-PES/Data/diatomics/F2/QZ/f2_f2-14.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 20:00:33 2020
Host name : nazare073.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.213693 0.000000 1.000000 0.000000
IC 5.213693 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 96933.02 MHz ( 3.233338 cm-1)
@ Nuclear repulsion energy : 57.857142857143 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 2.45 seconds
Total CPU time used in HERMIT: 2.64 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
-26.496021 -2.263869 -0.629950
Huckel EHT eigenvalues for symmetry : 2
-0.964625
Huckel EHT eigenvalues for symmetry : 3
-0.964625
Huckel EHT eigenvalues for symmetry : 5
-26.453360 -1.260442 -0.266759
Huckel EHT eigenvalues for symmetry : 6
-0.495375
Huckel EHT eigenvalues for symmetry : 7
-0.495375
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:00:34 2020
Host name : nazare073.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -196.036401484 6.86D+00 -1.96D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.957717
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.073103581 1.73D+00 -1.04D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948343
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -197.163119712 5.55D-01 -9.00D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.965342
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -197.172913224 8.83D-02 -9.79D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960324
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -197.173466093 1.59D-02 -5.53D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.961020
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -197.173480875 2.04D-03 -1.48D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960906
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.173481170 3.81D-04 -2.95D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960915
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -197.173481176 1.97D-05 -6.18D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960912
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -197.173481176 1.13D-06 -1.98D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960912
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -197.173481176 2.25D-07 -1.14D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -197.173481176430 2.25D-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 -26.41963486 -2.76163670 -1.09095470 0.46946332 0.59295373
1.29704014 1.73052184 2.01188351 2.68233084 4.25627413
4.28023594 5.04904106 5.17441153 5.61462277 8.00593211
10.97779610 11.27301269 11.84538645 12.20148152 14.17589176
14.84295057 15.36424259 15.36906424
2 B3u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956
4.66697984 4.98889546 6.21994167 11.05274983 12.59014189
14.31260426 14.88997326 14.99612761 17.72020069 30.91097358
33.83449231
3 B2u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956
4.66697984 4.98889546 6.21994167 11.05274983 12.59014189
14.31260426 14.88997326 14.99612761 17.72020069 30.91097358
33.83449231
4 B1g 1.29704014 4.25627413 5.17441153 11.27301269 12.20148152
14.84295057 15.36424259 30.92170550
5 B1u -26.40717562 -1.24546930 0.40042737 1.06057012 1.47008958
1.96066422 2.23436535 2.84024642 4.13154927 5.22128842
5.76490647 5.91440339 6.47618172 7.16042955 10.23880783
11.72572063 12.37722409 14.03326145 14.45112393 15.13530282
16.37848787 18.46803768
6 B2g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018
5.02309549 5.68516470 8.64756535 12.71275151 14.18292232
14.83173860 15.38735658 16.27327585 22.76815828 32.08846950
37.72882916
7 B3g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018
5.02309549 5.68516470 8.64756535 12.71275151 14.18292232
14.83173860 15.38735658 16.27327585 22.76815828 32.08846950
37.72882916
8 Au 1.96066422 5.22128842 6.47618172 12.37722409 14.03326145
15.13530282 18.76438390 31.58177423
E(LUMO) : 0.40042737 au (symmetry 5)
- E(HOMO) : -0.32829768 au (symmetry 7)
------------------------------------------
gap : 0.72872506 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.633 0.317
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.173481176430
@ Nuclear repulsion: 57.857142857143
@ Electronic energy: -255.030624033573
@ Final gradient norm: 0.000000225358
Date and time (Linux) : Wed Jan 22 20:00:34 2020
Host name : nazare073.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7084 -0.0165 0.0035 0.0847 0.0187 0.0000 -0.1117
2 F :s 0.0105 0.6590 0.2673 0.0775 0.0038 0.0000 -0.6840
3 F :s 0.0007 0.0115 -0.0314 -0.8346 -0.5366 0.0000 2.0189
4 F :s -0.0023 -0.1314 0.0812 0.0842 -0.0592 0.0000 -0.7779
5 F :s -0.0033 -0.1466 0.1851 2.8976 0.5923 -0.0000 -2.2942
6 F :pz -0.0177 -0.4590 0.7050 -0.2005 0.1033 -0.0000 0.2319
7 F :pz 0.0078 -0.0024 -0.0033 0.2085 -0.1473 -0.0000 0.0912
8 F :pz 0.0102 0.1779 -0.1226 -0.9744 1.1077 0.0000 -1.5610
9 F :pz 0.0042 0.1047 -0.1018 0.3456 -1.8688 0.0000 1.5568
10 F :dxx -0.0007 -0.0012 0.0022 -0.0307 -0.0094 0.0068 0.0534
11 F :dyy -0.0007 -0.0012 0.0022 -0.0307 -0.0094 -0.0068 0.0534
12 F :dzz 0.0002 0.0071 -0.0063 -0.0298 -0.0008 -0.0000 -0.0027
13 F :dxx -0.0002 -0.0087 0.0066 -0.0580 -0.0190 0.0244 0.1220
14 F :dyy -0.0002 -0.0087 0.0066 -0.0580 -0.0190 -0.0244 0.1220
15 F :dzz -0.0010 0.0253 -0.0189 -0.0628 -0.1194 0.0000 0.3129
16 F :dxx -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 0.2922 1.0488
17 F :dyy -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 -0.2922 1.0488
18 F :dzz -0.0003 0.0034 -0.0190 -0.5597 0.0367 -0.0000 -0.1375
22 F :fxxz -0.0004 -0.0061 0.0026 0.1019 -0.1025 -0.0005 0.0971
23 F :fyyz -0.0004 -0.0061 0.0026 0.1019 -0.1025 0.0005 0.0971
24 F :fzzz -0.0003 -0.0089 0.0046 0.1029 -0.1757 -0.0000 0.3325
25 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 -0.0057 0.0206
26 F :g500 -0.0002 0.0010 -0.0006 -0.0201 -0.0104 -0.0000 0.0413
27 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 -0.0034 0.0260
28 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 0.0057 0.0206
29 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 0.0034 0.0260
30 F :g500 0.0000 -0.0003 -0.0002 -0.0095 0.0078 -0.0000 -0.0179
Orbital 8 9 10 11 12 13
1 F :s -0.1956 -0.0485 -0.0000 0.1647 0.3680 0.0000
2 F :s -1.1166 -0.2179 -0.0000 0.4117 0.8113 0.0000
3 F :s 1.4355 -0.7592 0.0000 -4.8483 -3.8735 -0.0000
4 F :s -2.6584 -4.6658 -0.0000 4.9078 8.0691 0.0000
5 F :s -2.4921 0.8714 -0.0000 1.7992 2.1974 0.0000
6 F :pz -0.4556 0.1948 0.0000 0.0829 -0.3182 -0.0000
7 F :pz -0.3987 3.3680 0.0000 -0.1284 -0.1636 -0.0000
8 F :pz 2.3898 -12.4853 -0.0000 3.1026 -0.7800 0.0000
9 F :pz -0.6967 -0.5106 0.0000 -1.2333 0.4787 -0.0000
10 F :dxx 0.0572 0.0030 -0.0328 -0.0804 -0.1447 -0.0606
11 F :dyy 0.0572 0.0030 0.0328 -0.0804 -0.1447 0.0606
12 F :dzz 0.0808 0.0699 -0.0000 -0.0254 -0.1811 -0.0000
13 F :dxx 0.1185 0.0434 -0.0303 -0.2193 -0.3570 -0.0205
14 F :dyy 0.1185 0.0434 0.0303 -0.2193 -0.3570 0.0205
15 F :dzz -0.0071 -0.6020 0.0000 -0.9749 0.0235 -0.0000
16 F :dxx 0.7856 -0.6301 0.1762 -1.1671 -1.0115 0.1471
17 F :dyy 0.7856 -0.6301 -0.1762 -1.1671 -1.0115 -0.1471
18 F :dzz 1.5437 2.8068 0.0000 0.2385 -1.9116 -0.0000
19 F :fxxz -0.0147 0.0368 -0.0170 -0.0287 0.0233 0.0254
20 F :fyyz -0.0147 0.0368 0.0170 -0.0287 0.0233 -0.0254
21 F :fzzz -0.0130 0.0472 0.0000 -0.0158 0.0200 0.0000
22 F :fxxz -0.2376 1.3554 0.2406 -0.3160 0.1339 -0.2304
23 F :fyyz -0.2376 1.3554 -0.2406 -0.3160 0.1339 0.2304
24 F :fzzz -0.3683 0.8896 0.0000 -0.9180 0.4690 -0.0000
25 F :g500 0.0183 -0.0051 -0.0223 -0.0433 -0.0462 -0.0400
26 F :g500 0.0367 -0.0102 -0.0000 -0.0865 -0.0923 -0.0000
27 F :g500 0.0445 0.0217 -0.0171 -0.0447 -0.1129 -0.0448
28 F :g500 0.0183 -0.0051 0.0223 -0.0433 -0.0462 0.0400
29 F :g500 0.0445 0.0217 0.0171 -0.0447 -0.1129 0.0448
30 F :g500 0.0394 0.0871 -0.0000 0.0528 -0.1004 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794
2 F :px 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281
3 F :px -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602
4 F :px -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474
5 F :dxz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009
6 F :dxz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319
7 F :dxz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102
8 F :fxxx -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692
9 F :fxyy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692
10 F :fxzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777
11 F :fxxx 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414
12 F :fxyy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414
13 F :fxzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043
14 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057
15 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057
16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018
Orbital 8 9 10 11
1 F :px 0.0683 -0.0000 -1.3241 5.1061
2 F :px 0.8849 0.0000 0.6341 -2.5547
3 F :px -0.8032 0.0000 0.4595 -5.4621
4 F :px -0.0256 0.0000 0.3445 -1.0393
5 F :dxz -0.0061 0.0000 0.0436 -0.0223
6 F :dxz -0.2785 0.0000 -1.7177 -0.6354
7 F :dxz 0.7349 0.0000 -0.2331 -0.1199
8 F :fxxx -0.0212 0.0173 -0.0540 0.0275
9 F :fxyy -0.0212 -0.0519 -0.0540 0.0275
10 F :fxzz 0.0586 -0.0000 0.1623 0.0635
11 F :fxxx 0.3178 -0.0280 0.0027 0.5053
12 F :fxyy 0.3178 0.0840 0.0027 0.5053
13 F :fxzz -0.6934 -0.0000 0.0207 0.6226
14 F :g500 -0.0281 -0.1246 0.3335 0.1168
15 F :g500 -0.0281 0.3737 0.3335 0.1168
16 F :g500 0.0038 0.0000 0.1102 0.0516
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794
2 F :py 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281
3 F :py -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602
4 F :py -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474
5 F :dyz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009
6 F :dyz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319
7 F :dyz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102
8 F :fxxy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692
9 F :fyyy -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692
10 F :fyzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777
11 F :fxxy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414
12 F :fyyy 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414
13 F :fyzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043
14 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057
15 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057
16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018
Orbital 8 9 10 11
1 F :py 0.0683 -0.0000 -1.3241 5.1061
2 F :py 0.8849 0.0000 0.6341 -2.5547
3 F :py -0.8032 0.0000 0.4595 -5.4621
4 F :py -0.0256 0.0000 0.3445 -1.0393
5 F :dyz -0.0061 0.0000 0.0436 -0.0223
6 F :dyz -0.2785 -0.0000 -1.7177 -0.6354
7 F :dyz 0.7349 0.0000 -0.2331 -0.1199
8 F :fxxy -0.0212 -0.0519 -0.0540 0.0275
9 F :fyyy -0.0212 0.0173 -0.0540 0.0275
10 F :fyzz 0.0586 -0.0000 0.1623 0.0635
11 F :fxxy 0.3178 0.0840 0.0027 0.5053
12 F :fyyy 0.3178 -0.0280 0.0027 0.5053
13 F :fyzz -0.6934 0.0000 0.0207 0.6226
14 F :g500 -0.0281 0.3737 0.3335 0.1168
15 F :g500 -0.0281 -0.1246 0.3335 0.1168
16 F :g500 0.0038 0.0000 0.1102 0.0516
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0137 0.0656 0.1211 -0.0000 -0.0229 -0.1814 0.0137
2 F :dxy 0.0488 0.0605 0.0410 0.0000 0.3294 4.0277 -0.2856
3 F :dxy 0.5845 -0.3524 -0.2942 -0.0000 0.1060 0.0754 0.0076
4 F :fxyz -0.0056 0.0340 -0.0508 0.0000 -0.3207 0.0519 0.7563
5 F :fxyz -0.0009 -0.4813 0.4608 -0.0000 0.1480 -0.0599 -0.3594
6 F :g500 -0.0115 0.0445 0.0800 -0.1949 -0.1239 -0.4998 -0.0319
7 F :g500 -0.0115 0.0445 0.0800 0.1949 -0.1239 -0.4998 -0.0319
8 F :g500 -0.0068 0.0341 0.0897 -0.0000 0.2809 -0.5353 0.3067
Orbital 8
1 F :dxy -3.7802
2 F :dxy 15.3338
3 F :dxy -0.4227
4 F :fxyz -0.0188
5 F :fxyz 0.0200
6 F :g500 -1.6398
7 F :g500 -1.6398
8 F :g500 -1.6301
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7090 -0.0026 0.0295 0.0973 0.0242 -0.0000 0.0770
2 F :s 0.0093 0.6209 0.3052 0.2037 -0.2655 0.0000 0.2148
3 F :s -0.0002 0.0031 -0.3945 -1.5334 -0.5112 -0.0000 -1.3296
4 F :s 0.0023 0.0260 5.4130 -10.2586 18.1089 -0.0000 -26.5401
5 F :s -0.0042 0.1217 11.2704 26.8066 9.2897 -0.0000 12.8040
6 F :pz -0.0167 0.3429 0.0818 -0.1491 0.1781 0.0000 0.9329
7 F :pz 0.0121 -0.0013 0.4061 -0.6333 1.2422 -0.0000 -2.0012
8 F :pz -0.0011 -0.0703 -6.1071 7.1215 -18.1273 0.0000 25.6514
9 F :pz 0.0042 -0.0553 -3.9072 -5.4133 -3.0230 0.0000 -1.6735
10 F :dxx -0.0007 0.0027 -0.0125 -0.0377 -0.0259 -0.0024 -0.0295
11 F :dyy -0.0007 0.0027 -0.0125 -0.0377 -0.0259 0.0024 -0.0295
12 F :dzz 0.0003 -0.0013 -0.0056 -0.0357 0.0096 -0.0000 -0.0270
13 F :dxx 0.0002 0.0028 -0.0357 -0.0870 -0.0802 -0.0352 -0.0559
14 F :dyy 0.0002 0.0028 -0.0357 -0.0870 -0.0802 0.0352 -0.0559
15 F :dzz -0.0037 -0.0007 0.0866 -0.3379 0.3479 -0.0000 -0.6934
16 F :dxx 0.0006 0.0096 -0.2216 -1.9436 0.1240 -0.6194 -2.3733
17 F :dyy 0.0006 0.0096 -0.2216 -1.9436 0.1240 0.6194 -2.3733
18 F :dzz 0.0012 -0.0049 0.9083 -3.0602 3.6612 -0.0000 -6.2504
19 F :fxxz -0.0003 0.0001 0.0067 -0.0080 0.0201 -0.0055 -0.0318
20 F :fyyz -0.0003 0.0001 0.0067 -0.0080 0.0201 0.0055 -0.0318
21 F :fzzz -0.0002 0.0005 -0.0033 0.0117 -0.0128 -0.0000 0.0241
22 F :fxxz 0.0006 0.0035 0.2678 -0.3437 0.7894 0.0757 -1.1745
23 F :fyyz 0.0006 0.0035 0.2678 -0.3437 0.7894 -0.0757 -1.1745
24 F :fzzz 0.0008 0.0049 0.1668 -0.2380 0.4891 -0.0000 -0.8066
25 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 0.0088 -0.0061
26 F :g500 -0.0002 0.0008 -0.0125 -0.0279 -0.0237 0.0000 -0.0121
27 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 -0.0026 -0.0190
28 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 -0.0088 -0.0061
29 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 0.0026 -0.0190
30 F :g500 0.0002 -0.0002 0.0047 -0.0179 0.0200 -0.0000 -0.0355
Orbital 8 9 10 11 12
1 F :s -0.2149 -0.0247 -0.0000 -0.3568 0.0276
2 F :s -1.4009 -0.1783 -0.0000 -0.6629 -0.0791
3 F :s 3.3192 0.6283 0.0000 8.5624 -0.4456
4 F :s -12.2211 50.4629 0.0000 -15.2514 -10.3930
5 F :s -25.0395 -2.7356 -0.0000 -20.4156 8.6935
6 F :pz 0.2786 0.8001 -0.0000 -0.1104 0.3958
7 F :pz -0.3951 5.5055 0.0000 0.2852 -3.1320
8 F :pz 11.0144 -57.4551 -0.0000 2.3897 15.7842
9 F :pz 4.8966 -0.8941 -0.0000 3.4283 -1.5144
10 F :dxx 0.0783 -0.0109 -0.0480 0.1822 -0.0165
11 F :dyy 0.0783 -0.0109 0.0480 0.1822 -0.0165
12 F :dzz 0.0591 0.0356 0.0000 0.1375 -0.0183
13 F :dxx 0.2362 -0.0807 -0.0487 0.6272 0.0083
14 F :dyy 0.2362 -0.0807 0.0487 0.6272 0.0083
15 F :dzz 0.1820 1.3778 0.0000 1.0859 -0.2929
16 F :dxx 2.3800 2.6648 0.6069 3.1750 -1.8975
17 F :dyy 2.3800 2.6648 -0.6069 3.1750 -1.8975
18 F :dzz -0.1914 10.2308 0.0000 2.1167 -2.8054
19 F :fxxz -0.0071 0.0813 0.0213 -0.0000 -0.0421
20 F :fyyz -0.0071 0.0813 -0.0213 -0.0000 -0.0421
21 F :fzzz -0.0057 -0.0506 0.0000 -0.0181 0.0227
22 F :fxxz -0.3541 2.9767 -0.4875 0.3428 -0.5714
23 F :fyyz -0.3541 2.9767 0.4875 0.3428 -0.5714
24 F :fzzz -0.1880 2.1606 0.0000 0.1294 -1.2926
25 F :g500 0.0361 -0.0134 -0.0319 0.0785 -0.0040
26 F :g500 0.0723 -0.0267 0.0000 0.1570 -0.0080
27 F :g500 0.0511 0.0090 0.0145 0.1096 -0.0428
28 F :g500 0.0361 -0.0134 0.0319 0.0785 -0.0040
29 F :g500 0.0511 0.0090 -0.0145 0.1096 -0.0428
30 F :g500 0.0084 0.0675 0.0000 0.0502 -0.0042
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249
2 F :px 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383
3 F :px 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157
4 F :px 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647
5 F :dxz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293
6 F :dxz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838
7 F :dxz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364
8 F :fxxx 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660
9 F :fxyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660
10 F :fxzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372
11 F :fxxx 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618
12 F :fxyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618
13 F :fxzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173
14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152
15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152
16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918
Orbital 8 9 10 11
1 F :px -0.3499 -2.2519 0.0000 3.9020
2 F :px -1.1597 0.0971 0.0000 -1.5855
3 F :px -1.4176 1.7206 -0.0000 -7.5789
4 F :px -0.6888 0.0515 0.0000 -0.9140
5 F :dxz 0.3872 -0.0082 -0.0000 -0.0963
6 F :dxz 0.4010 1.2217 0.0000 2.0166
7 F :dxz 2.5521 1.1553 0.0000 1.2709
8 F :fxxx -0.0210 -0.0404 0.0198 -0.0453
9 F :fxyy -0.0210 -0.0404 -0.0593 -0.0453
10 F :fxzz -0.0411 -0.1938 -0.0000 0.1597
11 F :fxxx -0.2136 -0.2974 -0.0722 0.6743
12 F :fxyy -0.2136 -0.2974 0.2167 0.6743
13 F :fxzz -1.6786 -1.0884 0.0000 0.0823
14 F :g500 0.2242 -0.1676 0.1905 -0.2683
15 F :g500 0.2242 -0.1676 -0.5715 -0.2683
16 F :g500 0.2983 0.3483 -0.0000 -0.0423
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249
2 F :py 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383
3 F :py 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157
4 F :py 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647
5 F :dyz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293
6 F :dyz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838
7 F :dyz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364
8 F :fxxy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660
9 F :fyyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660
10 F :fyzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372
11 F :fxxy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618
12 F :fyyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618
13 F :fyzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173
14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152
15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152
16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918
Orbital 8 9 10 11
1 F :py -0.3499 -2.2519 0.0000 3.9020
2 F :py -1.1597 0.0971 0.0000 -1.5855
3 F :py -1.4176 1.7206 -0.0000 -7.5789
4 F :py -0.6888 0.0515 0.0000 -0.9140
5 F :dyz 0.3872 -0.0082 -0.0000 -0.0963
6 F :dyz 0.4010 1.2217 0.0000 2.0166
7 F :dyz 2.5521 1.1553 0.0000 1.2709
8 F :fxxy -0.0210 -0.0404 -0.0593 -0.0453
9 F :fyyy -0.0210 -0.0404 0.0198 -0.0453
10 F :fyzz -0.0411 -0.1938 -0.0000 0.1597
11 F :fxxy -0.2136 -0.2974 0.2167 0.6743
12 F :fyyy -0.2136 -0.2974 -0.0722 0.6743
13 F :fyzz -1.6786 -1.0884 0.0000 0.0823
14 F :g500 0.2242 -0.1676 -0.5715 -0.2683
15 F :g500 0.2242 -0.1676 0.1905 -0.2683
16 F :g500 0.2983 0.3483 -0.0000 -0.0423
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0048 0.0960 -0.1716 -0.0000 -0.0255 -0.2842 -0.1503
2 F :dxy 0.0704 0.0975 0.1115 0.0000 -1.6296 3.8474 1.0979
3 F :dxy 1.2388 -1.2138 -0.5644 0.0000 -0.7298 -0.2901 -0.2210
4 F :fxyz 0.0109 -0.0426 -0.0549 -0.0000 -0.2680 -0.3161 0.8544
5 F :fxyz -0.1513 0.9751 1.4453 0.0000 1.2105 0.8197 0.5708
6 F :g500 -0.0176 0.0638 -0.1035 -0.2149 0.2330 -0.4855 -0.1170
7 F :g500 -0.0176 0.0638 -0.1035 0.2149 0.2330 -0.4855 -0.1170
8 F :g500 0.0052 -0.0291 -0.1706 -0.0000 -0.4839 -0.7824 -0.8556
Orbital 8
1 F :dxy -3.7982
2 F :dxy 15.3038
3 F :dxy -0.4801
4 F :fxyz 0.0332
5 F :fxyz -0.0569
6 F :g500 -1.6239
7 F :g500 -1.6239
8 F :g500 -1.6253
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Wed Jan 22 20:00:34 2020
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -197.7829502159418666
Iter. 1: Coupled cluster CC2 energy : -197.7829186335974896
Iter. 2: Coupled cluster CC2 energy : -197.7848469876299760
Iter. 3: Coupled cluster CC2 energy : -197.7850632925548666
Iter. 4: Coupled cluster CC2 energy : -197.7850024651857268
Iter. 5: Coupled cluster CC2 energy : -197.7849987954486437
Iter. 6: Coupled cluster CC2 energy : -197.7850002886002869
Iter. 7: Coupled cluster CC2 energy : -197.7850003097470903
Iter. 8: Coupled cluster CC2 energy : -197.7850002677912755
Iter. 9: Coupled cluster CC2 energy : -197.7850002685918867
CC2 energy converged to within 0.10D-07 is -197.785000268592
Final 2-norm of the CC vector function: 2.10327664D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1734811764
Total MP2 energy: -197.7829502159
Total CC2 energy: -197.7850002686
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6664312768 18.1345175223
2 0.7521394626 20.4667558971
3 1.1353113422 30.8933931317
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.118568991800061
@@ 1 2 -197.032860805961292
@@ 1 3 -196.649688926350535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5927 %
Double Excitation Contribution : 2.4073 %
||T1||/||T2|| : 6.3672
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 | | 0.696895 |
| 7 7 | 1 1 | 183 | | -0.696895 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.056250 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.056250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4716 %
Double Excitation Contribution : 3.5284 %
||T1||/||T2|| : 5.2289
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 | | 0.685438 |
| 7 7 | 1 1 | 183 | | 0.685438 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.060373 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.100138 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.060373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.037568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0702 %
Double Excitation Contribution : 3.9298 %
||T1||/||T2|| : 4.9443
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 | | -0.954196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.045232 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.070053 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.070053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196031
Printed all double excitations greater than 0.039647
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6296260653 17.1329967725
2 0.6501624149 17.6918192698
3 1.0661355111 29.0110230136
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.155374203253444
@@ 1 2 -197.134837853724264
@@ 1 3 -196.718864757447648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2102 %
Double Excitation Contribution (+/-): 0.4010 % / 0.3888 %
||T1||/||T2|| : 11.2076
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 | | 0.696779 |
| 7 7 | 1 1 | 183 | | 0.696779 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.040309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0974 %
Double Excitation Contribution (+/-): 0.2536 % / 0.6490 %
||T1||/||T2|| : 10.4781
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 | | -0.700985 |
| 7 7 | 1 1 | 183 | | 0.700985 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.046100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.3888 % / 0.7812 %
||T1||/||T2|| : 9.1906
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 | | 0.928499 |
| 5 5 | 1 2 | 140 | | -0.303105 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (+) 14083 | 0.023458 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.032129 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (+) 16708 | 0.023458 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.032129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021634
*******************************************************************************
--------------------------
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 0.3814017094 10.3784684524
2 0.9948410642 27.0710024258
3 1.1318469632 30.7991225836
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.403598559206046
@@ 2 2 -196.790159204391017
@@ 2 3 -196.653153305352760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2140 %
Double Excitation Contribution : 3.7860 %
||T1||/||T2|| : 5.0411
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 | | 0.977514 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.040879 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.097300 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.081718 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.041107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4520 %
Double Excitation Contribution : 3.5480 %
||T1||/||T2|| : 5.2139
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 | | 0.972857 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.070489 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.090232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0276 %
Double Excitation Contribution : 3.9724 %
||T1||/||T2|| : 4.9167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.972233 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.071812 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.067981 |
| 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.058832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039862
*******************************************************************************
--------------------------
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 0.3694255460 10.0525804698
2 0.9726908695 26.4682649672
3 1.1220140283 30.5315548132
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.415574722570796
@@ 2 2 -196.812309399103583
@@ 2 3 -196.662986240285534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7385 %
Double Excitation Contribution (+/-): 0.4040 % / 0.8575 %
||T1||/||T2|| : 8.8470
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 | | 0.987612 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.043156 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.035548 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.040732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9015 %
Double Excitation Contribution (+/-): 0.3513 % / 0.7472 %
||T1||/||T2|| : 9.4884
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 | | 0.970971 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | 0.027287 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.034412 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.034580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6528 %
Double Excitation Contribution (+/-): 0.4168 % / 0.9304 %
||T1||/||T2|| : 8.5573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.972180 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.026628 |
| 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.036364 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.028652 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.033634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023214
*******************************************************************************
--------------------------
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 0.3814017094 10.3784684524
2 0.9948410642 27.0710024258
3 1.1318469632 30.7991225836
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.403598559206046
@@ 3 2 -196.790159204391017
@@ 3 3 -196.653153305352845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2140 %
Double Excitation Contribution : 3.7860 %
||T1||/||T2|| : 5.0411
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 | | 0.977514 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.040879 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.081718 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.097300 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.041107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4520 %
Double Excitation Contribution : 3.5480 %
||T1||/||T2|| : 5.2139
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 | | 0.972857 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.070489 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.090232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0276 %
Double Excitation Contribution : 3.9724 %
||T1||/||T2|| : 4.9167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.972233 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.067981 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.071812 |
| 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.058832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039862
*******************************************************************************
--------------------------
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 0.3694255460 10.0525804698
2 0.9726908695 26.4682649672
3 1.1220140283 30.5315548132
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.415574722570796
@@ 3 2 -196.812309399103526
@@ 3 3 -196.662986240285591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7385 %
Double Excitation Contribution (+/-): 0.4040 % / 0.8575 %
||T1||/||T2|| : 8.8470
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 | | 0.987612 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.040732 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.043156 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.035548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9015 %
Double Excitation Contribution (+/-): 0.3513 % / 0.7472 %
||T1||/||T2|| : 9.4884
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 | | 0.970971 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.034412 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.034580 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | -0.027287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6528 %
Double Excitation Contribution (+/-): 0.4168 % / 0.9304 %
||T1||/||T2|| : 8.5573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.972180 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.028652 |
| 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.033634 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.026628 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.036364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023214
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6650244394 18.0962355294
2 0.6664311835 18.1345149842
3 1.3088695295 35.6161516472
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.119975829195738
@@ 4 2 -197.118569085073716
@@ 4 3 -196.476130739119156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1467 %
Double Excitation Contribution : 2.8533 %
||T1||/||T2|| : 5.8350
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 | | 0.694920 |
| 7 6 | 1 1 | 71 | | -0.694920 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.051114 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.051114 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051114 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.051114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8726 %
Double Excitation Contribution : 3.1274 %
||T1||/||T2|| : 5.5656
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 | | 0.694319 |
| 7 6 | 1 1 | 71 | | 0.694319 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.058366 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.053718 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.053718 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.058366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6908 %
Double Excitation Contribution : 6.3092 %
||T1||/||T2|| : 3.8536
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 | | 0.682483 |
| 3 2 | 1 1 | 25 | | 0.682483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 23 2 2 | 11 50 | 26227 | 0.055536 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | 29167 | 0.055536 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | 0.060454 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | 0.060454 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.064451 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.051353 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.064451 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.051353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193588
Printed all double excitations greater than 0.050236
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6501626156 17.6918247320
2 0.6650305980 18.0964031136
3 1.3017375046 35.4220793769
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.134837652993099
@@ 4 2 -197.119969670589882
@@ 4 3 -196.483262764040575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0974 %
Double Excitation Contribution (+/-): 0.2536 % / 0.6490 %
||T1||/||T2|| : 10.4782
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 | | 0.700985 |
| 7 6 | 1 1 | 71 | | 0.700985 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.024215 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.021884 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021884 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.024215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9985 %
Double Excitation Contribution (+/-): 0.2636 % / 0.7379 %
||T1||/||T2|| : 9.9426
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 | | -0.701574 |
| 7 6 | 1 1 | 71 | | 0.701574 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.028154 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.023453 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.023453 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.028154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0332 %
Double Excitation Contribution (+/-): 0.5395 % / 1.4273 %
||T1||/||T2|| : 7.0601
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 | | 0.696511 |
| 3 2 | 1 1 | 25 | | 0.696511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | -0.028215 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | -0.028215 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | -0.030723 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | -0.030723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028048
*******************************************************************************
--------------------------
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 0.4118698482 11.2075486850
2 0.4316276094 11.7451847147
3 1.0844681952 29.5098807239
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.373130420350975
@@ 5 2 -197.353372659204808
@@ 5 3 -196.700532073363235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8917 %
Double Excitation Contribution : 3.1083 %
||T1||/||T2|| : 5.5832
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 | | -0.694537 |
| 3 7 | 1 1 | 184 | | 0.694537 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.043216 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.063062 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.043216 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.063062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5788 %
Double Excitation Contribution : 3.4212 %
||T1||/||T2|| : 5.3131
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 | | 0.693868 |
| 3 7 | 1 1 | 184 | | 0.693868 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.051342 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.064271 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.051342 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.064271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4702 %
Double Excitation Contribution : 4.5298 %
||T1||/||T2|| : 4.5909
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 | | 0.955716 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049899 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.081060 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.081060 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.056881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042566
*******************************************************************************
--------------------------
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 0.3847871837 10.4705918955
2 0.4030740780 10.9682036008
3 1.0574648463 28.7750822200
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.400213084861917
@@ 5 2 -197.381926190617889
@@ 5 3 -196.727535422335507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0611 %
Double Excitation Contribution (+/-): 0.3214 % / 0.6175 %
||T1||/||T2|| : 10.2717
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 | | 0.699462 |
| 3 7 | 1 1 | 184 | | 0.699462 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.021647 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.021190 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.024868 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.021190 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024868 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.021647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9821 %
Double Excitation Contribution (+/-): 0.3068 % / 0.7111 %
||T1||/||T2|| : 9.8612
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 | | 0.701335 |
| 3 7 | 1 1 | 184 | | -0.701335 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.025206 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.025350 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.025206 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5860 %
Double Excitation Contribution (+/-): 0.4904 % / 0.9236 %
||T1||/||T2|| : 8.3500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.284516 |
| 5 1 | 1 3 | 57 | | 0.934414 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.032242 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.038365 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.032242 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.038365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023782
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3849627775 10.4753700458
2 0.5284059434 14.3786571448
3 1.0927760585 29.7359491833
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.400037491065888
@@ 6 2 -197.256594325186654
@@ 6 3 -196.692224210092007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9546 %
Double Excitation Contribution : 3.0454 %
||T1||/||T2|| : 5.6424
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 | | 0.963436 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.038017 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.062607 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.076553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5370 %
Double Excitation Contribution : 3.4630 %
||T1||/||T2|| : 5.2799
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 | | 0.960941 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.084616 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.039011 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.072000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.037218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8768 %
Double Excitation Contribution : 2.1232 %
||T1||/||T2|| : 6.7895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.698964 |
| 4 7 | 1 1 | 139 | | 0.698962 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.030119 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.030119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029143
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3689800788 10.0404586890
2 0.5256180963 14.3027959663
3 1.0732261704 29.2039696668
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.416020189831897
@@ 6 2 -197.259382172284887
@@ 6 3 -196.711774098198561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0159 %
Double Excitation Contribution (+/-): 0.3102 % / 0.6739 %
||T1||/||T2|| : 10.0306
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 | | 0.976801 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.026775 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.031292 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.033958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8292 %
Double Excitation Contribution (+/-): 0.3657 % / 0.8050 %
||T1||/||T2|| : 9.1877
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 | | 0.976403 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.039901 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.032483 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.036387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3401 %
Double Excitation Contribution (+/-): 0.2061 % / 0.4537 %
||T1||/||T2|| : 12.2698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.700710 |
| 4 7 | 1 1 | 139 | | -0.700710 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 16 8 3 2 | 72 23 | (-) 4428 | 0.004113 |
| 5 2 1 1 | 26 13 2 3 | 54 43 | (-) 8370 | 0.003295 |
| 5 2 1 1 | 23 13 3 3 | 79 43 | (-) 8395 | 0.003295 |
| 6 2 2 1 | 13 8 1 2 | 97 23 | (-) 4453 | 0.004113 |
| 6 2 2 1 | 12 15 1 3 | 96 45 | (-) 8808 | -0.005821 |
| 7 2 3 1 | 15 10 1 2 | 114 25 | (-) 4866 | 0.003774 |
| 1 2 5 1 | 25 9 2 2 | 166 24 | (-) 4720 | 0.003984 |
| 1 2 5 1 | 25 10 1 2 | 139 25 | (-) 4891 | 0.003774 |
| 1 2 5 1 | 7 15 1 3 | 121 45 | (-) 8833 | -0.005821 |
| 3 2 7 1 | 8 9 1 2 | 191 24 | (-) 4745 | 0.003984 |
| 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | -0.007401 |
| 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | -0.005895 |
| 5 1 1 2 | 9 19 1 1 | 9 64 | (-) 12483 | -0.003419 |
| 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.004305 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | -0.005093 |
| 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | -0.005862 |
| 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | -0.007368 |
| 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | -0.004272 |
| 3 4 7 3 | 11 2 1 1 | 194 74 | (-) 14648 | -0.003386 |
| 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | 0.005677 |
| 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | 0.005677 |
| 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004716 |
| 5 6 1 5 | 3 12 1 2 | 3 107 | (-) 20991 | -0.004317 |
| 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | -0.004091 |
| 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | 0.004748 |
| 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | 0.004276 |
| 5 6 1 5 | 4 13 2 2 | 32 108 | (-) 21218 | 0.003621 |
| 5 6 1 5 | 1 13 3 2 | 57 108 | (-) 21243 | 0.003621 |
| 1 6 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | -0.003681 |
| 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | -0.005591 |
| 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | 0.005205 |
| 5 5 1 6 | 10 16 2 1 | 38 126 | (-) 24788 | 0.003677 |
| 5 5 1 6 | 7 16 3 1 | 63 126 | (+) 24813 | -0.004274 |
| 5 5 1 6 | 7 16 3 1 | 63 126 | (-) 24813 | -0.004304 |
| 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | 0.003848 |
| 5 5 1 6 | 14 18 1 1 | 14 128 | (-) 25160 | -0.004300 |
| 5 5 1 6 | 11 18 2 1 | 39 128 | (-) 25185 | -0.003517 |
| 5 5 1 6 | 8 26 2 1 | 36 136 | (+) 26766 | 0.004042 |
| 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | 0.004639 |
| 5 5 1 6 | 22 27 2 1 | 50 137 | (-) 26978 | 0.004259 |
| 5 5 1 6 | 19 27 3 1 | 75 137 | (-) 27003 | -0.003632 |
| 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | -0.004281 |
| 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | -0.003848 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.003347 |
| 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | -0.004260 |
| 1 5 5 6 | 4 16 1 1 | 118 126 | (+) 24868 | 0.003283 |
| 1 5 5 6 | 2 16 2 1 | 143 126 | (-) 24893 | 0.003725 |
| 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.004659 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.007586 |
| 1 5 5 6 | 16 27 1 1 | 130 137 | (-) 27058 | 0.003702 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | (+) 24722 | 0.005232 |
| 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | 0.004586 |
| 2 5 6 6 | 14 26 1 1 | 182 136 | (+) 26912 | 0.003868 |
| 2 5 6 6 | 14 26 1 1 | 182 136 | (-) 26912 | 0.004095 |
| 3 5 7 6 | 12 15 1 1 | 195 125 | (-) 24747 | 0.004041 |
| 3 5 7 6 | 1 16 1 1 | 184 126 | (-) 24934 | 0.004236 |
| 5 8 1 7 | 26 1 1 1 | 26 139 | (+) 27350 | -0.003298 |
| 5 8 1 7 | 26 1 1 1 | 26 139 | (-) 27350 | -0.003530 |
| 5 8 1 7 | 23 1 2 1 | 51 139 | (-) 27375 | -0.004313 |
| 8 1 3 1 | 1 13 1 3 | 74 67 | (+) 38618 | 0.006188 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.004187 |
| 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | -0.007730 |
| 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.007277 |
| 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | -0.006319 |
| 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.006721 |
| 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | 0.004867 |
| 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.004786 |
| 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | 0.003673 |
| 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.015171 |
| 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.005374 |
| 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | -0.003823 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | -0.010223 |
| 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | 0.011862 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.004393 |
| 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.004816 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | 0.004088 |
| 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | -0.004495 |
| 2 5 5 5 | 1 17 1 2 | 82 156 | (+) 51620 | -0.003432 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | 0.006077 |
| 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | -0.008987 |
| 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.005111 |
| 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | 0.004867 |
| 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | -0.004786 |
| 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | 0.003673 |
| 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | 0.011941 |
| 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | 0.004832 |
| 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | -0.004524 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | 0.015092 |
| 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | 0.005358 |
| 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | -0.003794 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | 0.006077 |
| 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | -0.008987 |
| 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | -0.004460 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | (+) 56153 | 0.003432 |
| 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | -0.005111 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | (+) 56176 | 0.004002 |
| 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | -0.006724 |
| 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | -0.006792 |
| 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | -0.007325 |
| 1 7 6 7 | 17 5 1 1 | 128 187 | (+) 56192 | -0.005251 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | (+) 56193 | -0.003268 |
| 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | -0.007207 |
| 7 2 1 3 | 8 1 2 1 | 23 40 | (+) 63387 | 0.006188 |
| 7 7 1 6 | 14 7 3 1 | 44 77 | (+) 68810 | -0.003484 |
| 7 7 1 6 | 15 7 3 1 | 45 77 | (+) 68811 | -0.003849 |
| 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | -0.007600 |
| 8 7 2 6 | 3 7 1 1 | 48 77 | (+) 68814 | 0.003298 |
| 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | 0.010223 |
| 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | 0.004393 |
| 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | -0.004088 |
| 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | 0.004460 |
| 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | 0.005093 |
| 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | -0.005591 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | 0.005969 |
| 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | -0.005205 |
| 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | -0.003848 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.003536 |
| 7 7 2 5 | 9 12 1 2 | 33 107 | (+) 82903 | 0.003308 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | -0.004290 |
| 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | 0.004488 |
| 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.004091 |
| 3 7 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | -0.003681 |
| 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | -0.004716 |
| 3 7 6 5 | 3 12 1 1 | 73 92 | (-) 81443 | -0.004317 |
| 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | 0.004276 |
| 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | 0.004748 |
| 3 7 6 5 | 6 8 1 2 | 76 103 | (+) 82546 | -0.003443 |
| 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | 0.004659 |
| 2 7 7 5 | 3 10 1 2 | 88 105 | (+) 82758 | -0.004274 |
| 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | -0.003848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003249
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3849628616 10.4753723349
2 0.5284061222 14.3786620092
3 1.0927760656 29.7359493767
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.400037406943795
@@ 7 2 -197.256594146423254
@@ 7 3 -196.692224202986040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9546 %
Double Excitation Contribution : 3.0454 %
||T1||/||T2|| : 5.6424
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 | | 0.963436 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.062607 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.038017 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.076553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5371 %
Double Excitation Contribution : 3.4629 %
||T1||/||T2|| : 5.2799
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 | | 0.960941 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.039014 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.071997 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.084614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.037218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8768 %
Double Excitation Contribution : 2.1232 %
||T1||/||T2|| : 6.7896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.698959 |
| 4 6 | 1 1 | 112 | | -0.698966 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | -0.030120 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.030119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029142
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3689798631 10.0404528213
2 0.5256177305 14.3027860125
3 1.0732262129 29.2039708242
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.416020405466185
@@ 7 2 -197.259382538082690
@@ 7 3 -196.711774055662517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0159 %
Double Excitation Contribution (+/-): 0.3102 % / 0.6739 %
||T1||/||T2|| : 10.0306
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 | | 0.976801 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.026775 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.031291 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.033958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8292 %
Double Excitation Contribution (+/-): 0.3657 % / 0.8050 %
||T1||/||T2|| : 9.1877
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 | | 0.976403 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.032484 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.036388 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.039903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3401 %
Double Excitation Contribution (+/-): 0.2061 % / 0.4537 %
||T1||/||T2|| : 12.2696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.700770 |
| 4 6 | 1 1 | 112 | | -0.700649 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 14 8 3 2 | 70 23 | (-) 4426 | 0.004113 |
| 5 3 1 1 | 24 8 3 2 | 80 23 | (-) 4436 | -0.004114 |
| 5 3 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.003294 |
| 5 3 1 1 | 6 13 3 3 | 62 43 | (-) 8378 | -0.003295 |
| 6 3 2 1 | 10 15 1 3 | 94 45 | (-) 8806 | -0.005821 |
| 7 3 3 1 | 13 10 1 2 | 112 25 | (-) 4864 | 0.003774 |
| 7 3 3 1 | 5 15 1 3 | 104 45 | (-) 8816 | 0.005822 |
| 1 3 5 1 | 23 9 2 2 | 164 24 | (-) 4718 | 0.003984 |
| 1 3 5 1 | 8 10 1 2 | 122 25 | (-) 4874 | -0.003775 |
| 2 3 6 1 | 6 9 1 2 | 174 24 | (-) 4728 | -0.003984 |
| 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | -0.007367 |
| 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | 0.005862 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | -0.005093 |
| 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | -0.005895 |
| 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | 0.007402 |
| 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | 0.004305 |
| 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.004272 |
| 3 1 7 3 | 7 10 1 1 | 190 63 | (-) 12466 | 0.003386 |
| 3 1 7 3 | 9 21 1 1 | 192 74 | (-) 14646 | -0.003419 |
| 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | 0.005676 |
| 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | -0.005677 |
| 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004276 |
| 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | 0.004716 |
| 5 7 1 5 | 11 12 1 2 | 11 107 | (-) 20999 | 0.004318 |
| 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | -0.004091 |
| 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | -0.004748 |
| 5 7 1 5 | 2 13 2 2 | 30 108 | (-) 21216 | 0.003621 |
| 5 7 1 5 | 12 13 2 2 | 40 108 | (-) 21226 | -0.003621 |
| 1 7 5 5 | 6 11 1 2 | 120 106 | (-) 20910 | 0.003681 |
| 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | -0.005205 |
| 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | 0.005591 |
| 5 5 1 7 | 4 7 2 1 | 32 125 | (+) 24584 | -0.004042 |
| 5 5 1 7 | 7 8 2 1 | 35 126 | (-) 24785 | -0.003632 |
| 5 5 1 7 | 18 8 2 1 | 46 126 | (+) 24796 | -0.004274 |
| 5 5 1 7 | 18 8 2 1 | 46 126 | (-) 24796 | -0.004259 |
| 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | 0.003848 |
| 5 5 1 7 | 12 10 1 1 | 12 128 | (-) 25158 | -0.004313 |
| 5 5 1 7 | 22 10 1 1 | 22 128 | (+) 25168 | 0.003298 |
| 5 5 1 7 | 22 10 1 1 | 22 128 | (-) 25168 | 0.003530 |
| 5 5 1 7 | 19 19 2 1 | 47 137 | (-) 26975 | -0.004303 |
| 5 5 1 7 | 2 19 3 1 | 58 137 | (-) 26986 | -0.003677 |
| 5 5 1 7 | 6 20 1 1 | 6 138 | (-) 27132 | -0.004237 |
| 5 5 1 7 | 24 21 1 1 | 24 139 | (-) 27348 | -0.003516 |
| 5 5 1 7 | 6 21 2 1 | 34 139 | (-) 27358 | 0.004301 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.003352 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.004292 |
| 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.004261 |
| 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | -0.003849 |
| 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | 0.004639 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | -0.007586 |
| 1 5 5 7 | 12 8 1 1 | 126 126 | (-) 24876 | -0.003703 |
| 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | 0.004659 |
| 1 5 5 7 | 14 19 1 1 | 128 137 | (-) 27056 | 0.003725 |
| 1 5 5 7 | 24 19 1 1 | 138 137 | (+) 27066 | -0.003283 |
| 2 5 6 7 | 10 7 1 1 | 178 125 | (+) 24730 | -0.003868 |
| 2 5 6 7 | 10 7 1 1 | 178 125 | (-) 24730 | -0.004095 |
| 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | -0.004280 |
| 2 5 6 7 | 12 18 1 1 | 180 136 | (-) 26910 | 0.004041 |
| 3 5 7 7 | 8 8 1 1 | 191 126 | (+) 24941 | -0.003307 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | (+) 26920 | -0.005232 |
| 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | -0.004586 |
| 2 3 5 2 | 3 10 2 1 | 99 34 | (+) 33825 | 0.006188 |
| 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | -0.004459 |
| 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | -0.010225 |
| 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | -0.004393 |
| 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | 0.004088 |
| 2 6 5 7 | 5 10 2 1 | 101 95 | (+) 42733 | -0.003483 |
| 2 6 5 7 | 6 10 2 1 | 102 95 | (+) 42734 | -0.003848 |
| 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.007600 |
| 2 6 5 7 | 9 10 2 1 | 105 95 | (+) 42737 | 0.003297 |
| 7 1 1 1 | 14 24 3 3 | 44 78 | (+) 54794 | -0.006189 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | 0.006076 |
| 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | -0.008986 |
| 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | 0.004459 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | (+) 65434 | 0.003432 |
| 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.005111 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | -0.010223 |
| 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | 0.011941 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.004392 |
| 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.004831 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | 0.004087 |
| 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | -0.004524 |
| 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | -0.004867 |
| 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | 0.004786 |
| 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | -0.003673 |
| 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | -0.007324 |
| 8 5 2 5 | 5 12 1 2 | 50 151 | (+) 65458 | -0.005250 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | (+) 65459 | -0.003268 |
| 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.007206 |
| 8 5 2 5 | 7 28 1 2 | 52 167 | (+) 67796 | 0.003432 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | (+) 65472 | 0.004001 |
| 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | -0.006723 |
| 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.006792 |
| 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | -0.011864 |
| 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | -0.004817 |
| 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | 0.004496 |
| 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | -0.015173 |
| 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | -0.005374 |
| 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | 0.003823 |
| 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | 0.004866 |
| 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.004785 |
| 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | 0.003673 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.004187 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | -0.006077 |
| 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | 0.008987 |
| 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | 0.005112 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.015091 |
| 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.005357 |
| 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | -0.003793 |
| 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | 0.006320 |
| 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | 0.006722 |
| 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | 0.007730 |
| 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | 0.007278 |
| 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005094 |
| 8 6 1 5 | 5 11 1 2 | 5 106 | (+) 82775 | 0.004273 |
| 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | -0.003848 |
| 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004715 |
| 4 6 5 5 | 3 12 2 1 | 65 92 | (-) 81435 | -0.004317 |
| 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | -0.004275 |
| 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | 0.004747 |
| 3 6 6 5 | 14 11 1 1 | 84 91 | (-) 81354 | -0.003680 |
| 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | -0.005590 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | -0.005969 |
| 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | 0.005205 |
| 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | 0.004090 |
| 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | 0.004659 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.003533 |
| 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.004491 |
| 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | -0.003848 |
| 4 5 5 6 | 4 15 1 1 | 58 125 | (+) 84728 | 0.003443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003249
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4118701827 11.2075577864
2 0.4167949028 11.3415662377
3 1.5260395442 41.5256483574
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.373130085881087
@@ 8 2 -197.368205365759053
@@ 8 3 -196.258960724370922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8917 %
Double Excitation Contribution : 3.1083 %
||T1||/||T2|| : 5.5832
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 | | 0.694533 |
| 3 6 | 1 1 | 71 | | 0.694541 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.055125 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.051154 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.051154 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.055124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9815 %
Double Excitation Contribution : 3.0185 %
||T1||/||T2|| : 5.6682
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 | | 0.694783 |
| 3 6 | 1 1 | 71 | | -0.694782 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.055232 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.048755 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.048756 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.055232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3042 %
Double Excitation Contribution : 99.6958 %
||T1||/||T2|| : 0.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 87 | | -0.025373 |
| 2 7 | 3 1 | 88 | | -0.028749 |
| 3 6 | 2 1 | 72 | | -0.025376 |
| 3 6 | 3 1 | 73 | | -0.028748 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.706002 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.706003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.011031
Printed all double excitations greater than 0.199696
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4030740780 10.9682036008
2 0.4182525528 11.3812309109
3 1.5264770272 41.5375528752
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.381926190617918
@@ 8 2 -197.366747715796066
@@ 8 3 -196.258523241377020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9821 %
Double Excitation Contribution (+/-): 0.3068 % / 0.7111 %
||T1||/||T2|| : 9.8612
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 | | 0.701335 |
| 3 6 | 1 1 | 71 | | 0.701335 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.026279 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.024278 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.024278 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9161 %
Double Excitation Contribution (+/-): 0.3247 % / 0.7592 %
||T1||/||T2|| : 9.5531
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 | | 0.701726 |
| 3 6 | 1 1 | 71 | | -0.701726 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026669 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025912 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.025912 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0440 %
Double Excitation Contribution (+/-): 99.9557 % / 0.0003 %
||T1||/||T2|| : 0.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 87 | | -0.012173 |
| 2 7 | 3 1 | 88 | | 0.005823 |
| 3 6 | 2 1 | 72 | | 0.012173 |
| 3 6 | 3 1 | 73 | | -0.005823 |
| 6 3 | 1 1 | 40 | | -0.005231 |
| 7 2 | 1 1 | 25 | | 0.005231 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.999778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004195
Printed all double excitations greater than 0.199956
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 : -197.7850002685918867
Iter. 1: Coupled cluster CCSD energy : -197.7805316443524646
Iter. 2: Coupled cluster CCSD energy : -197.7847897148170944
Iter. 3: Coupled cluster CCSD energy : -197.7854888352589455
Iter. 4: Coupled cluster CCSD energy : -197.7854353093526925
Iter. 5: Coupled cluster CCSD energy : -197.7854421157962008
Iter. 6: Coupled cluster CCSD energy : -197.7854418013163240
Iter. 7: Coupled cluster CCSD energy : -197.7854414921342538
Iter. 8: Coupled cluster CCSD energy : -197.7854414209233767
Iter. 9: Coupled cluster CCSD energy : -197.7854414048731826
Iter. 10: Coupled cluster CCSD energy : -197.7854414025160565
CCSD energy converged to within 0.10D-07 is -197.785441402516
Final 2-norm of the CC vector function: 1.84084361D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1734811764
Total RSTAR energy: -197.7850002686
Total CCSD energy: -197.7854414025
+--------------------------------------------+
! 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 0.6692258556 18.2105618792
2 0.7675512958 20.8861332115
3 1.1261191598 30.6432611230
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.116215546942641
@@ 1 2 -197.017890106694182
@@ 1 3 -196.659322242733452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5421 %
Double Excitation Contribution : 2.4579 %
||T1||/||T2|| : 6.2996
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 | | 0.696441 |
| 7 7 | 1 1 | 183 | | -0.696441 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.056951 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.056951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0108 %
Double Excitation Contribution : 2.9892 %
||T1||/||T2|| : 5.6968
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 | | 0.685321 |
| 7 7 | 1 1 | 183 | | 0.685321 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.055587 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.082675 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.055587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2131 %
Double Excitation Contribution : 60.7869 %
||T1||/||T2|| : 0.8032
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 | | -0.599342 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.207968 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.207966 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.412957 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.175021 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.412953 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.175020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.125241
Printed all double excitations greater than 0.155932
--------------------------
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 0.6314316382 17.1821289090
2 0.6528315776 17.7644508817
3 1.0700381140 29.1172182388
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.154009764330254
@@ 1 2 -197.132609824945746
@@ 1 3 -196.715403288537686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2867 %
Double Excitation Contribution (+/-): 0.3577 % / 0.3556 %
||T1||/||T2|| : 11.7977
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 | | 0.696445 |
| 7 7 | 1 1 | 183 | | 0.696445 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.037565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1661 %
Double Excitation Contribution (+/-): 0.1938 % / 0.6401 %
||T1||/||T2|| : 10.9052
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 | | -0.700886 |
| 7 7 | 1 1 | 183 | | 0.700886 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.044712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8724 %
Double Excitation Contribution (+/-): 0.3124 % / 0.8152 %
||T1||/||T2|| : 9.3642
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 | | 0.921227 |
| 5 5 | 1 2 | 140 | | -0.319565 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.029222 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.029222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021237
*******************************************************************************
--------------------------
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 0.3924074667 10.6779503427
2 1.0013069903 27.2469492244
3 1.1377194351 30.9589206714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.393033935834382
@@ 2 2 -196.784134412244924
@@ 2 3 -196.647721967424502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6687 %
Double Excitation Contribution : 3.3313 %
||T1||/||T2|| : 5.3868
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 | | 0.979238 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.041642 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.089799 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.069294 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.037531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2376 %
Double Excitation Contribution : 3.7624 %
||T1||/||T2|| : 5.0576
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 | | 0.969535 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.060359 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.086486 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.054835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9549 %
Double Excitation Contribution : 6.0451 %
||T1||/||T2|| : 3.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959335 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.063991 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.058612 |
| 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.054548 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.112339 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.072424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193861
Printed all double excitations greater than 0.049173
*******************************************************************************
--------------------------
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 0.3793564250 10.3228134323
2 0.9786585054 26.6306526012
3 1.1137713372 30.3072597797
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.406084977547494
@@ 2 2 -196.806782897101414
@@ 2 3 -196.671670065276970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9705 %
Double Excitation Contribution (+/-): 0.2822 % / 0.7472 %
||T1||/||T2|| : 9.8049
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 | | 0.987931 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.039812 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.028293 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.035475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9944 %
Double Excitation Contribution (+/-): 0.2660 % / 0.7396 %
||T1||/||T2|| : 9.9220
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 | | 0.968184 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | 0.021151 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.030851 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.032742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5745 %
Double Excitation Contribution (+/-): 52.0277 % / 42.3978 %
||T1||/||T2|| : 0.2430
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 | | 0.069818 |
| 2 1 | 1 3 | 31 | | -0.221843 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.473141 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.681984 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.211713 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.321512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.047221
Printed all double excitations greater than 0.194346
*******************************************************************************
--------------------------
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 0.3924074667 10.6779503427
2 1.0013069903 27.2469492244
3 1.1377194351 30.9589206714
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.393033935834325
@@ 3 2 -196.784134412244953
@@ 3 3 -196.647721967424303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6687 %
Double Excitation Contribution : 3.3313 %
||T1||/||T2|| : 5.3868
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 | | 0.979238 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.041642 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.069294 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.089799 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.037531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2376 %
Double Excitation Contribution : 3.7624 %
||T1||/||T2|| : 5.0576
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 | | 0.969535 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.060359 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.086486 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.054835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9549 %
Double Excitation Contribution : 6.0451 %
||T1||/||T2|| : 3.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959335 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | 0.058612 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | 0.063991 |
| 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.054548 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.112339 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.072424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193861
Printed all double excitations greater than 0.049173
*******************************************************************************
--------------------------
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 0.3793564250 10.3228134323
2 0.9786585054 26.6306526012
3 1.1137713372 30.3072597797
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.406084977547494
@@ 3 2 -196.806782897101357
@@ 3 3 -196.671670065277027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9705 %
Double Excitation Contribution (+/-): 0.2822 % / 0.7472 %
||T1||/||T2|| : 9.8049
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 | | 0.987931 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.035475 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.039812 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.028293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9944 %
Double Excitation Contribution (+/-): 0.2660 % / 0.7396 %
||T1||/||T2|| : 9.9220
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 | | 0.968184 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.030851 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.032742 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | -0.021151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5745 %
Double Excitation Contribution (+/-): 52.0277 % / 42.3978 %
||T1||/||T2|| : 0.2430
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 | | 0.069818 |
| 3 1 | 1 3 | 31 | | -0.221843 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.211713 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.473141 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.681984 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.321512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.047221
Printed all double excitations greater than 0.194346
*******************************************************************************
--------------------------
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 0.6681067955 18.1801107061
2 0.6692263181 18.2105744650
3 1.1148323718 30.3361319981
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.117334606999066
@@ 4 2 -197.116215084423146
@@ 4 3 -196.670609030738632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1375 %
Double Excitation Contribution : 2.8625 %
||T1||/||T2|| : 5.8253
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 | | 0.694594 |
| 7 6 | 1 1 | 71 | | -0.694594 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.051114 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.051114 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051114 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.051114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8046 %
Double Excitation Contribution : 3.1954 %
||T1||/||T2|| : 5.5041
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 | | 0.693802 |
| 7 6 | 1 1 | 71 | | 0.693802 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.060468 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.053002 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.053002 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.060468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2619 %
Double Excitation Contribution : 99.7381 %
||T1||/||T2|| : 0.0512
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 | | 0.035918 |
| 3 2 | 1 1 | 25 | | 0.035918 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.815666 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.320128 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.320128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.010236
Printed all double excitations greater than 0.199738
*******************************************************************************
--------------------------
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 0.6528324694 17.7644751505
2 0.6678239785 18.1724148629
3 1.2051498198 32.7937947780
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.132608933081428
@@ 4 2 -197.117617424042038
@@ 4 3 -196.580291582684225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1661 %
Double Excitation Contribution (+/-): 0.1937 % / 0.6401 %
||T1||/||T2|| : 10.9053
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 | | 0.700886 |
| 7 6 | 1 1 | 71 | | 0.700886 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.024432 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.020281 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.020281 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.024432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.1987 % / 0.7375 %
||T1||/||T2|| : 10.2864
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 | | -0.701495 |
| 7 6 | 1 1 | 71 | | 0.701495 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.029127 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.021015 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.021015 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.029127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8406 %
Double Excitation Contribution (+/-): 0.0261 % / 99.1333 %
||T1||/||T2|| : 0.0921
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 | | -0.064342 |
| 3 2 | 1 1 | 25 | | -0.064342 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.429739 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.527169 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.429739 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.527169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.018337
Printed all double excitations greater than 0.199158
*******************************************************************************
--------------------------
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 0.4170158158 11.3475775854
2 0.4385741962 11.9342109566
3 1.0968807724 29.8476441312
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.368425586715688
@@ 5 2 -197.346867206345593
@@ 5 3 -196.688560630081213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9740 %
Double Excitation Contribution : 3.0260 %
||T1||/||T2|| : 5.6610
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 | | -0.694646 |
| 3 7 | 1 1 | 184 | | 0.694646 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.037805 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.064261 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.037805 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.064261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7708 %
Double Excitation Contribution : 3.2292 %
||T1||/||T2|| : 5.4742
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 | | 0.694435 |
| 3 7 | 1 1 | 184 | | 0.694435 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.046261 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.063474 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046261 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.063474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3265 %
Double Excitation Contribution : 5.6735 %
||T1||/||T2|| : 4.0775
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 | | 0.942405 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.067512 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.067512 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.051261 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.087077 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.087077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194244
Printed all double excitations greater than 0.047638
*******************************************************************************
--------------------------
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 0.3886174910 10.5748198595
2 0.4079611618 11.1011879169
3 1.0664640495 29.0199629979
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.396823911473575
@@ 5 2 -197.377480240702255
@@ 5 3 -196.718977352986258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1630 %
Double Excitation Contribution (+/-): 0.2542 % / 0.5828 %
||T1||/||T2|| : 10.8845
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 | | 0.699460 |
| 3 7 | 1 1 | 184 | | 0.699460 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.019582 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.019174 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.024701 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.019174 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024701 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.019582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0946 %
Double Excitation Contribution (+/-): 0.2240 % / 0.6814 %
||T1||/||T2|| : 10.4615
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 | | 0.701509 |
| 3 7 | 1 1 | 184 | | -0.701509 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024258 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.024810 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.024258 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.024810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6986 %
Double Excitation Contribution (+/-): 0.3474 % / 0.9540 %
||T1||/||T2|| : 8.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.313474 |
| 5 1 | 1 3 | 57 | | 0.922963 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.025854 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.032953 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.025854 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.032953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022815
*******************************************************************************
--------------------------
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 0.3897416493 10.6054097606
2 0.5356754049 14.5764692552
3 1.0892847030 29.6409445686
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.395699753255940
@@ 6 2 -197.249765997594267
@@ 6 3 -196.696156699471913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9981 %
Double Excitation Contribution : 3.0019 %
||T1||/||T2|| : 5.6844
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 | | 0.961821 |
| 1 6 | 2 1 | 113 | | 0.197590 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.039184 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.056825 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.076690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7723 %
Double Excitation Contribution : 3.2277 %
||T1||/||T2|| : 5.4755
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 | | 0.959887 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.082007 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.036413 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.063568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2603 %
Double Excitation Contribution : 2.7397 %
||T1||/||T2|| : 5.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.696713 |
| 4 7 | 1 1 | 139 | | 0.696713 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.037234 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.037234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033104
*******************************************************************************
--------------------------
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 0.3731756509 10.1546260140
2 0.5323134666 14.4849862611
3 1.0706952345 29.1350993972
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.412265751631935
@@ 6 2 -197.253127935869429
@@ 6 3 -196.714746168035362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1035 %
Double Excitation Contribution (+/-): 0.2397 % / 0.6568 %
||T1||/||T2|| : 10.5139
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 | | 0.975975 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.022739 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029419 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.034522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9893 %
Double Excitation Contribution (+/-): 0.2658 % / 0.7449 %
||T1||/||T2|| : 9.8963
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 | | 0.975589 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.038171 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.026302 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.032642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2365 %
Double Excitation Contribution (+/-): 0.1952 % / 0.5683 %
||T1||/||T2|| : 11.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.700270 |
| 4 7 | 1 1 | 139 | | -0.700270 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.017650 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | 0.017614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017476
*******************************************************************************
--------------------------
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 0.3897416493 10.6054097611
2 0.5356754050 14.5764692561
3 1.0892847031 29.6409445697
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.395699753240081
@@ 7 2 -197.249765997558967
@@ 7 3 -196.696156699431526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9981 %
Double Excitation Contribution : 3.0019 %
||T1||/||T2|| : 5.6844
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 | | 0.961821 |
| 1 7 | 2 1 | 121 | | 0.197590 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.056825 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.039184 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.076690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7723 %
Double Excitation Contribution : 3.2277 %
||T1||/||T2|| : 5.4755
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 | | 0.959887 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.036413 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.063568 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.082007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2603 %
Double Excitation Contribution : 2.7397 %
||T1||/||T2|| : 5.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.696711 |
| 4 6 | 1 1 | 112 | | -0.696715 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | -0.037234 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.037234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033104
*******************************************************************************
--------------------------
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 0.3731756514 10.1546260273
2 0.5323134653 14.4849862245
3 1.0706952342 29.1350993885
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.412265751142854
@@ 7 2 -197.253127937213577
@@ 7 3 -196.714746168354566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1035 %
Double Excitation Contribution (+/-): 0.2397 % / 0.6568 %
||T1||/||T2|| : 10.5139
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 | | 0.975975 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.022739 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029419 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.034522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9893 %
Double Excitation Contribution (+/-): 0.2658 % / 0.7449 %
||T1||/||T2|| : 9.8963
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 | | 0.975589 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.026302 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.032642 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.038171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2365 %
Double Excitation Contribution (+/-): 0.1952 % / 0.5683 %
||T1||/||T2|| : 11.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.700327 |
| 4 6 | 1 1 | 112 | | -0.700213 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | -0.017651 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.017613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017476
*******************************************************************************
--------------------------
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 0.4170160343 11.3475835304
2 0.4221533325 11.4873765249
3 1.1945539496 32.5054664812
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.368425368239002
@@ 8 2 -197.363288070063646
@@ 8 3 -196.590887452950369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9740 %
Double Excitation Contribution : 3.0260 %
||T1||/||T2|| : 5.6610
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 | | 0.694646 |
| 3 6 | 1 1 | 71 | | 0.694646 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.055071 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.046995 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.046995 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.055071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1022 %
Double Excitation Contribution : 2.8978 %
||T1||/||T2|| : 5.7887
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 | | 0.695019 |
| 3 6 | 1 1 | 71 | | -0.695019 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.055010 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.044651 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.044651 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.055010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0129 %
Double Excitation Contribution : 99.9871 %
||T1||/||T2|| : 0.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 87 | | -0.004549 |
| 2 7 | 3 1 | 88 | | -0.005632 |
| 3 6 | 2 1 | 72 | | -0.004549 |
| 3 6 | 3 1 | 73 | | -0.005632 |
| 6 3 | 1 1 | 40 | | 0.002691 |
| 7 2 | 1 1 | 25 | | 0.002691 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.607417 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.289199 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.607417 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.289199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.002274
Printed all double excitations greater than 0.199987
*******************************************************************************
--------------------------
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 0.4079611618 11.1011879169
2 0.4237203260 11.5300165885
3 1.1473283233 31.2203918196
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.377480240702255
@@ 8 2 -197.361721076509980
@@ 8 3 -196.638113079240100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0946 %
Double Excitation Contribution (+/-): 0.2240 % / 0.6814 %
||T1||/||T2|| : 10.4615
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 | | 0.701509 |
| 3 6 | 1 1 | 71 | | 0.701509 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.026183 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.022885 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.022885 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0409 %
Double Excitation Contribution (+/-): 0.2384 % / 0.7207 %
||T1||/||T2|| : 10.1619
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 | | 0.701974 |
| 3 6 | 1 1 | 71 | | -0.701974 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026140 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023862 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.023862 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0137 %
Double Excitation Contribution (+/-): 82.7544 % / 17.2319 %
||T1||/||T2|| : 0.0117
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 | | 0.002923 |
| 2 7 | 2 1 | 87 | | 0.002729 |
| 2 7 | 3 1 | 88 | | 0.006605 |
| 3 6 | 1 1 | 71 | | -0.002923 |
| 3 6 | 2 1 | 72 | | -0.002729 |
| 3 6 | 3 1 | 73 | | -0.006605 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.871958 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.255856 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.255856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.002341
Printed all double excitations greater than 0.199986
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 : -197.7854414025160565
Iter. 1: Coupled cluster CC3 energy : -197.7979795216854200
Iter. 2: Coupled cluster CC3 energy : -197.7977070463938958
Iter. 3: Coupled cluster CC3 energy : -197.7978179124901033
Iter. 4: Coupled cluster CC3 energy : -197.7978534158409616
Iter. 5: Coupled cluster CC3 energy : -197.7978466554608872
Iter. 6: Coupled cluster CC3 energy : -197.7978465632924667
Iter. 7: Coupled cluster CC3 energy : -197.7978467144441197
Iter. 8: Coupled cluster CC3 energy : -197.7978466945782259
Iter. 9: Coupled cluster CC3 energy : -197.7978466951325345
CC3 energy converged to within 0.10D-07 is -197.797846695133
Final 2-norm of the CC vector function: 9.72762929D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1734811764
Total RSTAR energy: -197.7854414025
Total CC3 energy: -197.7978466951
+--------------------------------------------+
! 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= 1.126119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6704444251 18.2437208424
2 0.7671004666 20.8738655252
3 0.8481475767 23.0792695765
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.127402270048890
@@ 1 2 -197.030746228500988
@@ 1 3 -196.949699118426878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7809 %
Double Excitation Contribution : 3.2191 %
||T1||/||T2|| : 5.4831
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 | | 0.693673 |
| 7 7 | 1 1 | 183 | | -0.693673 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.070532 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.070532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4979 %
Double Excitation Contribution : 4.5021 %
||T1||/||T2|| : 4.6056
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 | | 0.680035 |
| 7 7 | 1 1 | 183 | | 0.680035 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.072301 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.114952 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.072301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0793 %
Double Excitation Contribution : 99.9207 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.018543 |
| 3 3 | 1 1 | 97 | | -0.018543 |
| 6 6 | 1 1 | 168 | | 0.006855 |
| 7 7 | 1 1 | 183 | | -0.006855 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.237731 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.237731 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.573981 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.207776 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.573981 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.207776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.005633
Printed all double excitations greater than 0.199921
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.848148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670136 18.235334
2 0.766343 20.853259
3 0.869842 23.669600
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.869842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670156 18.235877
2 0.766396 20.854708
3 0.868311 23.627931
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.868311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670153 18.235787
2 0.766390 20.854525
3 0.868414 23.630738
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.868414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670153 18.235793
2 0.766390 20.854537
3 0.868407 23.630549
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.929439981079753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8501 %
Double Excitation Contribution : 3.1499 %
||T1||/||T2|| : 5.5450
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 | | 0.693924 |
| 7 7 | 1 1 | 183 | | -0.693924 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.069309 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.069309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6762 %
Double Excitation Contribution : 4.3238 %
||T1||/||T2|| : 4.7040
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 | | 0.680755 |
| 7 7 | 1 1 | 183 | | 0.680755 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.070612 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.111311 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.070612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195628
Printed all double excitations greater than 0.041588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0840 %
Double Excitation Contribution : 99.9160 %
||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 2 | 1 1 | 82 | | 0.019446 |
| 3 3 | 1 1 | 97 | | -0.019446 |
| 6 6 | 1 1 | 168 | | 0.005989 |
| 7 7 | 1 1 | 183 | | -0.005989 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.238443 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.238443 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.571494 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.214280 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.571494 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.214280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.005797
Printed all double excitations greater than 0.199916
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= 0.766390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670058 18.233196
2 0.766160 20.848268
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= 0.766160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670057 18.233184
2 0.766159 20.848243
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 -197.031687837299501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution : 3.1266 %
||T1||/||T2|| : 5.5663
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 | | 0.694009 |
| 7 7 | 1 1 | 183 | | -0.694009 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.068880 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.068880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7347 %
Double Excitation Contribution : 4.2653 %
||T1||/||T2|| : 4.7376
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 | | 0.680993 |
| 7 7 | 1 1 | 183 | | 0.680993 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.070024 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.110061 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.070024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195688
Printed all double excitations greater than 0.041305
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669971 18.230825
Converged root to diff. 0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.127876175995311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8941 %
Double Excitation Contribution : 3.1059 %
||T1||/||T2|| : 5.5855
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 | | 0.694084 |
| 7 7 | 1 1 | 183 | | -0.694084 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.068506 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.068506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035247
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.070038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6350884344 17.2816353959
2 0.6553251170 17.8323035398
3 0.9254498048 25.1827702066
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.162758260725639
@@ 1 2 -197.142521578179867
@@ 1 3 -196.872396890289025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0546 %
Double Excitation Contribution (+/-): 0.5268 % / 0.4186 %
||T1||/||T2|| : 10.2358
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 | | 0.695716 |
| 7 7 | 1 1 | 183 | | 0.695716 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.049513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8789 %
Double Excitation Contribution (+/-): 0.2424 % / 0.8787 %
||T1||/||T2|| : 9.3912
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 | | -0.699827 |
| 7 7 | 1 1 | 183 | | 0.699827 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.057735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9926 %
Double Excitation Contribution (+/-): 98.7944 % / 0.2130 %
||T1||/||T2|| : 0.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.055671 |
| 3 3 | 1 1 | 97 | | 0.055671 |
| 6 6 | 1 1 | 168 | | 0.040912 |
| 7 7 | 1 1 | 183 | | 0.040912 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.981354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.019926
Printed all double excitations greater than 0.199005
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= 0.925450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634799 17.273749
2 0.655089 17.825870
3 0.938696 25.543209
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= 0.938696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634842 17.274918
2 0.655105 17.826322
3 0.937546 25.511922
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= 0.937546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634838 17.274816
2 0.655102 17.826219
3 0.937645 25.514628
Converged root to diff. -0.000099 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.860201329162351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0671 %
Double Excitation Contribution (+/-): 0.5165 % / 0.4163 %
||T1||/||T2|| : 10.3051
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 | | 0.695758 |
| 7 7 | 1 1 | 183 | | 0.695758 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.048830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8932 %
Double Excitation Contribution (+/-): 0.2406 % / 0.8662 %
||T1||/||T2|| : 9.4526
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 | | -0.699878 |
| 7 7 | 1 1 | 183 | | 0.699878 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.057074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0298 %
Double Excitation Contribution (+/-): 98.7514 % / 0.2188 %
||T1||/||T2|| : 0.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.058144 |
| 3 3 | 1 1 | 97 | | 0.058144 |
| 6 6 | 1 1 | 168 | | 0.038946 |
| 7 7 | 1 1 | 183 | | 0.038946 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.980737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.020296
Printed all double excitations greater than 0.198968
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= 0.655102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634342 17.261315
2 0.654710 17.815552
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= 0.654710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634341 17.261286
2 0.654708 17.815523
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 -197.143138264514619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0872 %
Double Excitation Contribution (+/-): 0.5003 % / 0.4126 %
||T1||/||T2|| : 10.4186
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 | | 0.695821 |
| 7 7 | 1 1 | 183 | | 0.695821 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.047730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9189 %
Double Excitation Contribution (+/-): 0.2370 % / 0.8441 %
||T1||/||T2|| : 9.5654
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 | | -0.699972 |
| 7 7 | 1 1 | 183 | | 0.699972 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.055875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020795
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634309 17.260428
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.163537630634153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0883 %
Double Excitation Contribution (+/-): 0.4995 % / 0.4122 %
||T1||/||T2|| : 10.4253
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 | | 0.695828 |
| 7 7 | 1 1 | 183 | | 0.695828 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.047678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019096
*******************************************************************************
--------------------------
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= 1.137719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3947890356 10.7427561286
2 0.8543196746 23.2472209031
3 0.9808748406 26.6909621490
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.403057659568674
@@ 2 2 -196.943527020554995
@@ 2 3 -196.816971854549138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9340 %
Double Excitation Contribution : 5.0660 %
||T1||/||T2|| : 4.3289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.970274 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.049933 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.121690 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.100326 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.047305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194868
Printed all double excitations greater than 0.045016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1622 %
Double Excitation Contribution : 99.8378 %
||T1||/||T2|| : 0.0403
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 | | 0.037454 |
| 1 2 | 2 1 | 47 | | 0.009968 |
| 5 6 | 1 1 | 111 | | 0.008056 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.588567 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.745257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.008055
Printed all double excitations greater than 0.199838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3831 %
Double Excitation Contribution : 67.6169 %
||T1||/||T2|| : 0.6920
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 | | 0.553512 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.563593 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.389156 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.338538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.113812
Printed all double excitations greater than 0.164459
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.980875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394330 10.730256
2 0.869407 23.657766
3 0.988044 26.886052
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.988044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394347 10.730724
2 0.868760 23.640163
3 0.987793 26.879216
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.987793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394346 10.730699
2 0.868782 23.640773
3 0.987802 26.879458
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.810044748721225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0651 %
Double Excitation Contribution : 4.9349 %
||T1||/||T2|| : 4.3890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.970950 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.049462 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.119357 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.097873 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1664 %
Double Excitation Contribution : 99.8336 %
||T1||/||T2|| : 0.0408
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 | | 0.038109 |
| 1 2 | 2 1 | 47 | | 0.010322 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.582042 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.747484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.008159
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8998 %
Double Excitation Contribution : 49.1002 %
||T1||/||T2|| : 1.0182
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 | | 0.698756 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.484326 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.325468 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.281040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.142688
Printed all double excitations greater than 0.140143
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= 0.868782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394045 10.722498
2 0.879049 23.920134
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= 0.879049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394067 10.723113
2 0.878201 23.897055
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= 0.878201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394064 10.723034
2 0.878270 23.898935
Converged root to diff. -0.000069 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.919576975504128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1474 %
Double Excitation Contribution : 4.8526 %
||T1||/||T2|| : 4.4280
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 | | 0.971374 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.049153 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.117880 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.096334 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.046300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1695 %
Double Excitation Contribution : 99.8305 %
||T1||/||T2|| : 0.0412
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 | | 0.038561 |
| 1 2 | 2 1 | 47 | | 0.010557 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.577779 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.748920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.008234
Printed all double excitations greater than 0.199830
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393124 10.697446
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393122 10.697383
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.404725104887092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4235 %
Double Excitation Contribution : 4.5765 %
||T1||/||T2|| : 4.5663
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 | | 0.972801 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.048039 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.112867 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.091193 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.044893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042785
*******************************************************************************
--------------------------
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= 1.113771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3827906811 10.4162642966
2 0.8391138985 22.8334506870
3 0.8779266420 23.8895991641
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.415056013988618
@@ 2 2 -196.958732796669608
@@ 2 3 -196.919920053115447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4030 %
Double Excitation Contribution (+/-): 0.4482 % / 1.1488 %
||T1||/||T2|| : 7.8498
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 | | 0.984987 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.055044 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.042708 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.050849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0753 %
Double Excitation Contribution (+/-): 89.8180 % / 10.1066 %
||T1||/||T2|| : 0.0275
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 | | -0.013028 |
| 2 1 | 1 3 | 31 | | -0.009064 |
| 5 6 | 1 1 | 111 | | -0.010093 |
| 5 6 | 2 1 | 112 | | -0.019056 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.215848 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.212795 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.910273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.005489
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9797 %
Double Excitation Contribution (+/-): 9.7817 % / 88.2386 %
||T1||/||T2|| : 0.1421
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 | | 0.123465 |
| 1 2 | 2 1 | 47 | | 0.029914 |
| 5 6 | 2 1 | 112 | | 0.055520 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.622886 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.299987 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.350039 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.497745 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.224897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.028140
Printed all double excitations greater than 0.198010
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.877927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382050 10.396112
2 0.859204 23.380143
3 0.896758 24.402016
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382099 10.397441
2 0.857738 23.340235
3 0.895377 24.364442
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382104 10.397569
2 0.857846 23.343178
3 0.895478 24.367209
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382104 10.397587
2 0.857838 23.342961
3 0.895471 24.367009
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.902375557620104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4643 %
Double Excitation Contribution (+/-): 0.4297 % / 1.1060 %
||T1||/||T2|| : 8.0073
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 | | 0.985302 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.053449 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.041059 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.049205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0759 %
Double Excitation Contribution (+/-): 87.9261 % / 11.9981 %
||T1||/||T2|| : 0.0276
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 | | -0.010417 |
| 2 1 | 1 3 | 31 | | -0.010121 |
| 5 6 | 1 1 | 111 | | -0.009082 |
| 5 6 | 2 1 | 112 | | -0.020769 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.216616 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.232759 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.899233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.005509
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3533 %
Double Excitation Contribution (+/-): 11.5982 % / 86.0485 %
||T1||/||T2|| : 0.1552
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 | | 0.130729 |
| 1 2 | 2 1 | 47 | | 0.032016 |
| 5 6 | 2 1 | 112 | | 0.069027 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.619306 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.326196 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.340828 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.491399 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.212921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.030681
Printed all double excitations greater than 0.197633
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= 0.857838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381996 10.394631
2 0.860746 23.422091
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= 0.860746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382014 10.395125
2 0.860524 23.416061
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= 0.860524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382012 10.395087
2 0.860541 23.416521
Converged root to diff. -0.000017 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.937305365626202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4731 %
Double Excitation Contribution (+/-): 0.4270 % / 1.0998 %
||T1||/||T2|| : 8.0308
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 | | 0.985348 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.053220 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.040829 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.048968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0765 %
Double Excitation Contribution (+/-): 87.6176 % / 12.3059 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.010006 |
| 2 1 | 1 3 | 31 | | -0.010304 |
| 5 6 | 1 1 | 111 | | -0.008949 |
| 5 6 | 2 1 | 112 | | -0.021087 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.216678 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.235861 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.897444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.005531
Printed all double excitations greater than 0.199924
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380945 10.366053
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380941 10.365924
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.416905990872067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5635 %
Double Excitation Contribution (+/-): 0.4000 % / 1.0365 %
||T1||/||T2|| : 8.2833
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 | | 0.985816 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.050814 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.038389 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.046505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023971
*******************************************************************************
--------------------------
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= 1.137719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3947890356 10.7427561286
2 0.8543196746 23.2472209031
3 0.9808748406 26.6909621490
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.403057659568674
@@ 3 2 -196.943527020554939
@@ 3 3 -196.816971854549109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9340 %
Double Excitation Contribution : 5.0660 %
||T1||/||T2|| : 4.3289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.970274 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.049933 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.100326 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.121690 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.047305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194868
Printed all double excitations greater than 0.045016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1622 %
Double Excitation Contribution : 99.8378 %
||T1||/||T2|| : 0.0403
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 | | 0.037454 |
| 1 3 | 2 1 | 55 | | 0.009968 |
| 5 7 | 1 1 | 119 | | 0.008056 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.588567 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.745257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.008055
Printed all double excitations greater than 0.199838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3831 %
Double Excitation Contribution : 67.6169 %
||T1||/||T2|| : 0.6920
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 | | 0.553512 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.389156 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.563593 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.338538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.113812
Printed all double excitations greater than 0.164459
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.980875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394330 10.730256
2 0.869407 23.657766
3 0.988044 26.886052
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.988044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394347 10.730724
2 0.868760 23.640163
3 0.987793 26.879216
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.987793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394346 10.730699
2 0.868782 23.640773
3 0.987802 26.879458
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.810044748721225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0651 %
Double Excitation Contribution : 4.9349 %
||T1||/||T2|| : 4.3890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.970950 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.049462 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.097873 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.119357 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1664 %
Double Excitation Contribution : 99.8336 %
||T1||/||T2|| : 0.0408
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 | | 0.038109 |
| 1 3 | 2 1 | 55 | | 0.010322 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.582042 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.747484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.008159
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8998 %
Double Excitation Contribution : 49.1002 %
||T1||/||T2|| : 1.0182
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 | | 0.698756 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.325468 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.484326 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.281040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.142688
Printed all double excitations greater than 0.140143
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= 0.868782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394045 10.722498
2 0.879049 23.920134
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= 0.879049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394067 10.723113
2 0.878201 23.897055
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= 0.878201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394064 10.723034
2 0.878270 23.898935
Converged root to diff. -0.000069 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.919576975504071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1474 %
Double Excitation Contribution : 4.8526 %
||T1||/||T2|| : 4.4280
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 | | 0.971374 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.049153 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.096334 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.117880 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.046300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1695 %
Double Excitation Contribution : 99.8305 %
||T1||/||T2|| : 0.0412
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 | | 0.038561 |
| 1 3 | 2 1 | 55 | | 0.010557 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.577779 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.748920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.008234
Printed all double excitations greater than 0.199830
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393124 10.697446
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393122 10.697383
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.404725104887120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4235 %
Double Excitation Contribution : 4.5765 %
||T1||/||T2|| : 4.5663
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 | | 0.972801 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.048039 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.091193 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.112867 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.044893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042785
*******************************************************************************
--------------------------
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= 1.113771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3827906811 10.4162642966
2 0.8391138985 22.8334506870
3 0.8779266420 23.8895991641
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.415056013988618
@@ 3 2 -196.958732796669551
@@ 3 3 -196.919920053115447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4030 %
Double Excitation Contribution (+/-): 0.4482 % / 1.1488 %
||T1||/||T2|| : 7.8498
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 | | 0.984987 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.050849 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.055044 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.042708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0753 %
Double Excitation Contribution (+/-): 89.8180 % / 10.1066 %
||T1||/||T2|| : 0.0275
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 | | -0.013028 |
| 3 1 | 1 3 | 31 | | -0.009064 |
| 5 7 | 1 1 | 119 | | -0.010093 |
| 5 7 | 2 1 | 120 | | -0.019056 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.212795 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.910273 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.215848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.005489
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9797 %
Double Excitation Contribution (+/-): 9.7817 % / 88.2386 %
||T1||/||T2|| : 0.1421
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 | | 0.123465 |
| 1 3 | 2 1 | 55 | | 0.029914 |
| 5 7 | 2 1 | 120 | | 0.055520 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.350039 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.622886 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | 0.224897 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.299987 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.497745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.028140
Printed all double excitations greater than 0.198010
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.877927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382050 10.396112
2 0.859204 23.380143
3 0.896758 24.402016
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382099 10.397441
2 0.857738 23.340235
3 0.895377 24.364442
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382104 10.397569
2 0.857846 23.343178
3 0.895478 24.367209
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382104 10.397587
2 0.857838 23.342961
3 0.895471 24.367009
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.902375557620104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4643 %
Double Excitation Contribution (+/-): 0.4297 % / 1.1060 %
||T1||/||T2|| : 8.0073
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 | | 0.985302 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.049205 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.053449 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.041059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0759 %
Double Excitation Contribution (+/-): 87.9261 % / 11.9981 %
||T1||/||T2|| : 0.0276
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 | | -0.010417 |
| 3 1 | 1 3 | 31 | | -0.010121 |
| 5 7 | 1 1 | 119 | | -0.009082 |
| 5 7 | 2 1 | 120 | | -0.020769 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.232759 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.899233 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.216616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.005509
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3533 %
Double Excitation Contribution (+/-): 11.5982 % / 86.0485 %
||T1||/||T2|| : 0.1552
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 | | 0.130729 |
| 1 3 | 2 1 | 55 | | 0.032016 |
| 5 7 | 2 1 | 120 | | 0.069027 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.340828 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.619306 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | 0.212921 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.326196 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.491399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.030681
Printed all double excitations greater than 0.197633
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= 0.857838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381996 10.394631
2 0.860746 23.422091
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= 0.860746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382014 10.395125
2 0.860524 23.416061
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= 0.860524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382012 10.395087
2 0.860541 23.416521
Converged root to diff. -0.000017 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.937305365626173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4731 %
Double Excitation Contribution (+/-): 0.4270 % / 1.0998 %
||T1||/||T2|| : 8.0308
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 | | 0.985348 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.048968 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.053220 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.040829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0765 %
Double Excitation Contribution (+/-): 87.6176 % / 12.3059 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.010006 |
| 3 1 | 1 3 | 31 | | -0.010304 |
| 5 7 | 1 1 | 119 | | -0.008949 |
| 5 7 | 2 1 | 120 | | -0.021087 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.235861 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.897444 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.216678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.005531
Printed all double excitations greater than 0.199924
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380945 10.366053
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380941 10.365924
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.416905990872095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5635 %
Double Excitation Contribution (+/-): 0.4000 % / 1.0365 %
||T1||/||T2|| : 8.2833
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 | | 0.985816 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.046505 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.050814 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.038389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023971
*******************************************************************************
--------------------------
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= 1.114832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6699960437 18.2315197653
2 0.6704305898 18.2433443653
3 0.8491267913 23.1059153606
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.127850651395420
@@ 4 2 -197.127416105327967
@@ 4 3 -196.948719903848286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0831 %
Double Excitation Contribution : 3.9169 %
||T1||/||T2|| : 4.9528
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 | | 0.690767 |
| 7 6 | 1 1 | 71 | | -0.690767 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.064917 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.064917 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.064917 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.064917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6467 %
Double Excitation Contribution : 4.3533 %
||T1||/||T2|| : 4.6874
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 | | 0.689597 |
| 7 6 | 1 1 | 71 | | 0.689597 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.074128 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.065988 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.065988 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.074128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.041729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0427 %
Double Excitation Contribution : 99.9573 %
||T1||/||T2|| : 0.0207
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 | | 0.013623 |
| 3 2 | 1 1 | 25 | | 0.013623 |
| 6 7 | 1 1 | 86 | | 0.004987 |
| 7 6 | 1 1 | 71 | | 0.004987 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.841133 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.309807 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.309807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.004134
Printed all double excitations greater than 0.199957
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.849127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669611 18.221029
2 0.670137 18.235359
3 0.869773 23.667741
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.869773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669639 18.221795
2 0.670159 18.235950
3 0.868316 23.628087
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.868316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669636 18.221729
2 0.670157 18.235896
3 0.868420 23.630907
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.868420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669636 18.221733
2 0.670157 18.235900
3 0.868413 23.630706
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.929434187811779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1773 %
Double Excitation Contribution : 3.8227 %
||T1||/||T2|| : 5.0159
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 | | 0.691108 |
| 7 6 | 1 1 | 71 | | -0.691108 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.063720 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.063720 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.063720 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.063720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196140
Printed all double excitations greater than 0.039104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7524 %
Double Excitation Contribution : 4.2476 %
||T1||/||T2|| : 4.7479
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 | | 0.689981 |
| 7 6 | 1 1 | 71 | | 0.689981 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.072941 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.064921 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.064921 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.072941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0453 %
Double Excitation Contribution : 99.9547 %
||T1||/||T2|| : 0.0213
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 | | 0.014279 |
| 3 2 | 1 1 | 25 | | 0.014279 |
| 6 7 | 1 1 | 86 | | 0.004398 |
| 7 6 | 1 1 | 71 | | 0.004398 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.839367 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.310718 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.310718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.004257
Printed all double excitations greater than 0.199955
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= 0.670157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669393 18.215113
2 0.669969 18.230793
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= 0.669969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669393 18.215106
2 0.669969 18.230786
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.127877600646457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2410 %
Double Excitation Contribution : 3.7590 %
||T1||/||T2|| : 5.0599
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 | | 0.691340 |
| 7 6 | 1 1 | 71 | | -0.691340 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.062888 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.062888 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.062888 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.062888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196205
Printed all double excitations greater than 0.038776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8236 %
Double Excitation Contribution : 4.1764 %
||T1||/||T2|| : 4.7900
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 | | 0.690239 |
| 7 6 | 1 1 | 71 | | 0.690239 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.072120 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.064166 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.064166 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.072120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040873
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669392 18.215082
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 -197.128454711399172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2410 %
Double Excitation Contribution : 3.7590 %
||T1||/||T2|| : 5.0599
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 | | 0.691340 |
| 7 6 | 1 1 | 71 | | -0.691340 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.062888 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.062888 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.062888 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.062888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196205
Printed all double excitations greater than 0.038776
*******************************************************************************
--------------------------
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= 1.205150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6555760187 17.8391309225
2 0.6697106171 18.2237529106
3 0.7896440805 21.4873084649
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.142270676475050
@@ 4 2 -197.128136078062028
@@ 4 3 -197.008202614583809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8623 %
Double Excitation Contribution (+/-): 0.2445 % / 0.8932 %
||T1||/||T2|| : 9.3218
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 | | 0.699766 |
| 7 6 | 1 1 | 71 | | 0.699766 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.031786 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.026701 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.026701 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.031786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7044 %
Double Excitation Contribution (+/-): 0.2529 % / 1.0427 %
||T1||/||T2|| : 8.7285
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 | | -0.700188 |
| 7 6 | 1 1 | 71 | | 0.700188 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.036642 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.026977 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026977 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0361 %
Double Excitation Contribution (+/-): 0.0838 % / 99.8802 %
||T1||/||T2|| : 0.0190
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 | | -0.009073 |
| 3 2 | 1 1 | 25 | | 0.009073 |
| 6 7 | 1 1 | 86 | | -0.009470 |
| 7 6 | 1 1 | 71 | | 0.009470 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.846860 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.306617 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.306617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.003799
Printed all double excitations greater than 0.199964
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.789644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654885 17.820331
2 0.669201 18.209873
3 0.824697 22.441136
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654931 17.821585
2 0.669240 18.210942
3 0.822164 22.372224
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.822164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654923 17.821375
2 0.669232 18.210739
3 0.822349 22.377264
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.822349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654924 17.821390
2 0.669233 18.210754
3 0.822336 22.376896
Converged root to diff. 0.000014 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.975510881641327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9045 %
Double Excitation Contribution (+/-): 0.2391 % / 0.8564 %
||T1||/||T2|| : 9.5017
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 | | 0.699919 |
| 7 6 | 1 1 | 71 | | 0.699919 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.030770 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025779 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.025779 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.030770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7572 %
Double Excitation Contribution (+/-): 0.2468 % / 0.9959 %
||T1||/||T2|| : 8.9144
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 | | -0.700379 |
| 7 6 | 1 1 | 71 | | 0.700379 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.035620 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.026212 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.026212 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.035620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0299 %
Double Excitation Contribution (+/-): 0.0961 % / 99.8741 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.009786 |
| 3 2 | 1 1 | 25 | | 0.009786 |
| 6 7 | 1 1 | 86 | | -0.006714 |
| 7 6 | 1 1 | 71 | | 0.006714 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.844380 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.308241 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.308241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.003456
Printed all double excitations greater than 0.199970
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654724 17.815954
2 0.669080 18.206582
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= 0.669080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654724 17.815942
2 0.669079 18.206571
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.128767495438382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9176 %
Double Excitation Contribution (+/-): 0.2372 % / 0.8452 %
||T1||/||T2|| : 9.5598
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 | | 0.699968 |
| 7 6 | 1 1 | 71 | | 0.699968 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.030444 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025479 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.025479 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.030444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7739 %
Double Excitation Contribution (+/-): 0.2448 % / 0.9813 %
||T1||/||T2|| : 8.9753
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 | | -0.700439 |
| 7 6 | 1 1 | 71 | | 0.700439 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.035278 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025939 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025939 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.035278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022146
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.654724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654708 17.815517
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.143138481436466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9187 %
Double Excitation Contribution (+/-): 0.2370 % / 0.8443 %
||T1||/||T2|| : 9.5647
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 | | 0.699973 |
| 7 6 | 1 1 | 71 | | 0.699973 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.030425 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.025463 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.025463 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.030425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020797
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.096881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4196225947 11.4185116466
2 0.4407049805 11.9921925483
3 0.9438791485 25.6842581581
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.378224100467094
@@ 5 2 -197.357141714607963
@@ 5 3 -196.853967546613461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7449 %
Double Excitation Contribution : 4.2551 %
||T1||/||T2|| : 4.7436
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 | | -0.690196 |
| 3 7 | 1 1 | 184 | | 0.690196 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.053497 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.082542 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.053497 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.082542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3417 %
Double Excitation Contribution : 4.6583 %
||T1||/||T2|| : 4.5241
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 | | 0.689295 |
| 3 7 | 1 1 | 184 | | 0.689295 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.064818 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.082783 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.064818 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.082783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9499 %
Double Excitation Contribution : 99.0501 %
||T1||/||T2|| : 0.0979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.065253 |
| 5 1 | 1 3 | 57 | | -0.069604 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.615272 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.286372 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.615272 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.286372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.019492
Printed all double excitations greater than 0.199048
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= 0.943879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419231 11.407853
2 0.440274 11.980468
3 0.957203 26.046830
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= 0.957203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419264 11.408750
2 0.440310 11.981452
3 0.956110 26.017080
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= 0.956110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419261 11.408663
2 0.440307 11.981352
3 0.956200 26.019535
Converged root to diff. -0.000090 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.841646358507347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8197 %
Double Excitation Contribution : 4.1803 %
||T1||/||T2|| : 4.7876
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 | | -0.690465 |
| 3 7 | 1 1 | 184 | | 0.690465 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052419 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.081455 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.052419 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.081455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4336 %
Double Excitation Contribution : 4.5664 %
||T1||/||T2|| : 4.5716
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 | | 0.689626 |
| 3 7 | 1 1 | 184 | | 0.689626 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.063536 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.081573 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.063536 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.081573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0790 %
Double Excitation Contribution : 98.9210 %
||T1||/||T2|| : 0.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.068461 |
| 5 1 | 1 3 | 57 | | -0.075439 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.614074 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.286382 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.614074 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.286382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.020775
Printed all double excitations greater than 0.198918
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= 0.440307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418280 11.381991
2 0.439246 11.952501
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= 0.439246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418278 11.381932
2 0.439244 11.952434
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.358602807384358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0259 %
Double Excitation Contribution : 3.9741 %
||T1||/||T2|| : 4.9156
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 | | -0.691211 |
| 3 7 | 1 1 | 184 | | 0.691211 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.049507 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.078414 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.049507 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.078414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195986
Printed all double excitations greater than 0.039870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6838 %
Double Excitation Contribution : 4.3162 %
||T1||/||T2|| : 4.7083
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 | | 0.690527 |
| 3 7 | 1 1 | 184 | | 0.690527 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.060068 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.078230 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.060068 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.078230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041551
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418247 11.381075
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.379599889110864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0328 %
Double Excitation Contribution : 3.9672 %
||T1||/||T2|| : 4.9200
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 | | -0.691236 |
| 3 7 | 1 1 | 184 | | 0.691236 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.049410 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.078313 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.049410 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.078313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195993
Printed all double excitations greater than 0.039836
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.066464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3928029929 10.6887131580
2 0.4113955126 11.1946413543
3 0.9187083643 24.9993262771
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.405043702255256
@@ 5 2 -197.386451182579663
@@ 5 3 -196.879138330861423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8065 %
Double Excitation Contribution (+/-): 0.3716 % / 0.8218 %
||T1||/||T2|| : 9.0989
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 | | 0.698210 |
| 3 7 | 1 1 | 184 | | 0.698210 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.027542 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026635 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032630 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.026635 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.032630 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.027542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7066 %
Double Excitation Contribution (+/-): 0.3209 % / 0.9725 %
||T1||/||T2|| : 8.7359
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 | | 0.700101 |
| 3 7 | 1 1 | 184 | | -0.700101 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.023410 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.033053 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032983 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.033053 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032983 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.023410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2329 %
Double Excitation Contribution (+/-): 0.0646 % / 97.7025 %
||T1||/||T2|| : 0.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.096465 |
| 1 5 | 2 2 | 143 | | -0.031637 |
| 5 1 | 1 3 | 57 | | -0.108104 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.673796 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.673796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.029886
Printed all double excitations greater than 0.197755
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= 0.918708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392353 10.676462
2 0.410979 11.183305
3 0.931370 25.343874
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= 0.931370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392387 10.677397
2 0.411010 11.184152
3 0.930345 25.315963
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= 0.930345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392382 10.677256
2 0.411005 11.184011
3 0.930427 25.318195
Converged root to diff. -0.000082 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.867420108993343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8283 %
Double Excitation Contribution (+/-): 0.3642 % / 0.8075 %
||T1||/||T2|| : 9.1838
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 | | 0.698285 |
| 3 7 | 1 1 | 184 | | 0.698285 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.027020 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.026149 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032152 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.026149 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.032152 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.027020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7300 %
Double Excitation Contribution (+/-): 0.3148 % / 0.9551 %
||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 | | 0.700183 |
| 3 7 | 1 1 | 184 | | -0.700183 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.022913 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.032505 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.032488 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.032505 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.032488 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4353 %
Double Excitation Contribution (+/-): 0.0669 % / 97.4979 %
||T1||/||T2|| : 0.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.099129 |
| 1 5 | 2 2 | 143 | | -0.033554 |
| 5 1 | 1 3 | 57 | | -0.114238 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.672426 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.672426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.031211
Printed all double excitations greater than 0.197550
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= 0.411005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391198 10.645027
2 0.409914 11.154335
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= 0.409914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391194 10.644923
2 0.409910 11.154230
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.387936258024098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8898 %
Double Excitation Contribution (+/-): 0.3433 % / 0.7669 %
||T1||/||T2|| : 9.4380
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 | | 0.698503 |
| 3 7 | 1 1 | 184 | | 0.698503 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.025555 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024790 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.030787 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.024790 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030787 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.025555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7967 %
Double Excitation Contribution (+/-): 0.2977 % / 0.9057 %
||T1||/||T2|| : 9.0611
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 | | 0.700424 |
| 3 7 | 1 1 | 184 | | -0.700424 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.030960 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.031072 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.030960 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.031072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021939
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391164 10.644108
Converged root to diff. 0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.406682917676847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8915 %
Double Excitation Contribution (+/-): 0.3427 % / 0.7657 %
||T1||/||T2|| : 9.4454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.698510 |
| 3 7 | 1 1 | 184 | | 0.698510 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.025520 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024756 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.030751 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.024756 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.030751 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.025520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021057
*******************************************************************************
--------------------------
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= 1.089285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3914895597 10.6529728226
2 0.5372950316 14.6205415395
3 0.9436773552 25.6787670829
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.406357135454584
@@ 6 2 -197.260551663513127
@@ 6 3 -196.854169339921214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8268 %
Double Excitation Contribution : 4.1732 %
||T1||/||T2|| : 4.7919
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 | | 0.956657 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.047231 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.078543 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.099883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2849 %
Double Excitation Contribution : 4.7151 %
||T1||/||T2|| : 4.4954
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 | | 0.953268 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.107477 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.044879 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.087999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1426 %
Double Excitation Contribution : 99.8574 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | 0.026665 |
| 4 7 | 1 1 | 139 | | -0.026666 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.476676 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.476691 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.476679 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.476680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.007553
Printed all double excitations greater than 0.199857
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391158 10.643944
2 0.536991 14.612261
3 0.957531 26.055747
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.957531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391188 10.644778
2 0.537019 14.613041
3 0.956286 26.021871
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.956286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391185 10.644686
2 0.537016 14.612942
3 0.956399 26.024932
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.956399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391185 10.644694
2 0.537016 14.612951
3 0.956389 26.024656
Converged root to diff. 0.000010 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.841458173935024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8926 %
Double Excitation Contribution : 4.1074 %
||T1||/||T2|| : 4.8318
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 | | 0.956941 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046851 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.077186 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.098557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3752 %
Double Excitation Contribution : 4.6248 %
||T1||/||T2|| : 4.5412
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 | | 0.953668 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.106059 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.044473 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.086546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1696 %
Double Excitation Contribution : 99.8304 %
||T1||/||T2|| : 0.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | 0.029079 |
| 4 7 | 1 1 | 139 | | -0.029081 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.475892 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.475914 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.475878 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.475894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.008236
Printed all double excitations greater than 0.199830
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390454 10.624795
2 0.536315 14.593875
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= 0.536315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390453 10.624757
2 0.536313 14.593832
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.261533202714133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0559 %
Double Excitation Contribution : 3.9441 %
||T1||/||T2|| : 4.9350
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 | | 0.957650 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045854 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.073840 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.095240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5954 %
Double Excitation Contribution : 4.4046 %
||T1||/||T2|| : 4.6587
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 | | 0.954646 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.102458 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.043405 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.082901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390258 10.619450
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390257 10.619441
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.407589416158402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1008 %
Double Excitation Contribution : 3.8992 %
||T1||/||T2|| : 4.9645
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 | | 0.957868 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045569 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.072925 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.094322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039493
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.070695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3758828768 10.2282933793
2 0.5347195091 14.5504580054
3 0.8929706007 24.2989661048
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.421963818304164
@@ 6 2 -197.263127186078407
@@ 6 3 -196.904876094397622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7377 %
Double Excitation Contribution (+/-): 0.3389 % / 0.9234 %
||T1||/||T2|| : 8.8444
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 | | 0.974365 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.032594 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.040151 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.045727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4877 %
Double Excitation Contribution (+/-): 0.4096 % / 1.1027 %
||T1||/||T2|| : 8.0701
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 | | 0.973466 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.050714 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.037748 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.044935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3402 %
Double Excitation Contribution (+/-): 0.2017 % / 99.4581 %
||T1||/||T2|| : 0.0584
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 | | 0.024706 |
| 1 6 | 2 1 | 113 | | -0.030630 |
| 1 6 | 3 1 | 114 | | 0.028969 |
| 4 7 | 1 1 | 139 | | 0.028969 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.565090 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.753420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.011665
Printed all double excitations greater than 0.199660
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= 0.892971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375439 10.216211
2 0.534312 14.539357
3 0.910285 24.770114
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= 0.910285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375476 10.217216
2 0.534342 14.540196
3 0.908713 24.727328
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= 0.908713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375469 10.217020
2 0.534334 14.539972
3 0.908856 24.731232
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= 0.908856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375469 10.217038
2 0.534335 14.539992
3 0.908843 24.730876
Converged root to diff. 0.000013 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.889003695633050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.3319 % / 0.9052 %
||T1||/||T2|| : 8.9349
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 | | 0.974470 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.031804 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.039369 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.044933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5258 %
Double Excitation Contribution (+/-): 0.3978 % / 1.0764 %
||T1||/||T2|| : 8.1752
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 | | 0.973622 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.049853 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.036886 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.044059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3335 %
Double Excitation Contribution (+/-): 1.0481 % / 98.6184 %
||T1||/||T2|| : 0.0578
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 | | 0.022911 |
| 1 6 | 2 1 | 113 | | -0.030028 |
| 1 6 | 3 1 | 114 | | 0.029343 |
| 4 7 | 1 1 | 139 | | 0.029343 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.543089 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.757857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.011549
Printed all double excitations greater than 0.199666
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= 0.534335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374743 10.197276
2 0.533649 14.521332
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= 0.533649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374741 10.197211
2 0.533646 14.521256
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.264200338185162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8084 %
Double Excitation Contribution (+/-): 0.3194 % / 0.8722 %
||T1||/||T2|| : 9.1061
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 | | 0.974665 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.030416 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037956 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.043501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5933 %
Double Excitation Contribution (+/-): 0.3776 % / 1.0291 %
||T1||/||T2|| : 8.3717
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 | | 0.973901 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.048277 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.035331 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.042472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023721
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374499 10.190648
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374499 10.190628
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.423348010821059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8240 %
Double Excitation Contribution (+/-): 0.3151 % / 0.8609 %
||T1||/||T2|| : 9.1669
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 | | 0.974740 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.029939 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037472 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.043005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021689
*******************************************************************************
--------------------------
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= 1.089285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3914895597 10.6529728226
2 0.5372950316 14.6205415393
3 0.9436773552 25.6787670818
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.406357135453419
@@ 7 2 -197.260551663522222
@@ 7 3 -196.854169339959810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8268 %
Double Excitation Contribution : 4.1732 %
||T1||/||T2|| : 4.7919
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 | | 0.956657 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.078543 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.047231 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.099883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2849 %
Double Excitation Contribution : 4.7151 %
||T1||/||T2|| : 4.4954
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 | | 0.953268 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.044879 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.087999 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.107477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1426 %
Double Excitation Contribution : 99.8574 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.026665 |
| 4 6 | 1 1 | 112 | | 0.026667 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.476708 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.476667 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.476679 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.476673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.007553
Printed all double excitations greater than 0.199857
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391158 10.643944
2 0.536991 14.612261
3 0.957531 26.055747
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.957531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391188 10.644778
2 0.537019 14.613041
3 0.956286 26.021871
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.956286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391185 10.644686
2 0.537016 14.612942
3 0.956399 26.024932
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.956399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391185 10.644694
2 0.537016 14.612951
3 0.956389 26.024655
Converged root to diff. 0.000010 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.841458182421007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8926 %
Double Excitation Contribution : 4.1074 %
||T1||/||T2|| : 4.8318
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 | | 0.956941 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.077186 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046851 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.098557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3752 %
Double Excitation Contribution : 4.6248 %
||T1||/||T2|| : 4.5412
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 | | 0.953668 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.044473 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.086546 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.106059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1695 %
Double Excitation Contribution : 99.8305 %
||T1||/||T2|| : 0.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.029073 |
| 4 6 | 1 1 | 112 | | 0.029077 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.475950 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.475885 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.475890 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.475836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.008235
Printed all double excitations greater than 0.199830
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390454 10.624795
2 0.536315 14.593875
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= 0.536315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390453 10.624757
2 0.536313 14.593832
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.261533202712769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0559 %
Double Excitation Contribution : 3.9441 %
||T1||/||T2|| : 4.9350
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 | | 0.957650 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.073840 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045854 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.095240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5954 %
Double Excitation Contribution : 4.4046 %
||T1||/||T2|| : 4.6587
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 | | 0.954646 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.043405 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.082901 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.102458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390258 10.619450
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390257 10.619441
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.407589416158373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1008 %
Double Excitation Contribution : 3.8992 %
||T1||/||T2|| : 4.9645
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 | | 0.957868 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.072925 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045569 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.094322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039493
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.070695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3758828768 10.2282933794
2 0.5347195090 14.5504580052
3 0.8929706007 24.2989661048
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.421963818300497
@@ 7 2 -197.263127186088269
@@ 7 3 -196.904876094397025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7377 %
Double Excitation Contribution (+/-): 0.3389 % / 0.9234 %
||T1||/||T2|| : 8.8444
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 | | 0.974365 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.032594 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.040151 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.045727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4877 %
Double Excitation Contribution (+/-): 0.4096 % / 1.1027 %
||T1||/||T2|| : 8.0701
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 | | 0.973466 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.037748 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.044935 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.050714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3402 %
Double Excitation Contribution (+/-): 0.2017 % / 99.4581 %
||T1||/||T2|| : 0.0584
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 | | 0.024706 |
| 1 7 | 2 1 | 121 | | -0.030630 |
| 1 7 | 3 1 | 122 | | -0.028967 |
| 4 6 | 1 1 | 112 | | 0.028971 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.565112 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.753398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.011665
Printed all double excitations greater than 0.199660
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= 0.892971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375439 10.216211
2 0.534312 14.539357
3 0.910285 24.770114
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= 0.910285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375476 10.217216
2 0.534342 14.540196
3 0.908713 24.727329
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= 0.908713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375469 10.217020
2 0.534334 14.539972
3 0.908856 24.731232
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= 0.908856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375469 10.217038
2 0.534335 14.539992
3 0.908843 24.730876
Converged root to diff. 0.000013 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.889003694657475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.3319 % / 0.9052 %
||T1||/||T2|| : 8.9349
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 | | 0.974470 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.031804 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.039369 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.044933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5258 %
Double Excitation Contribution (+/-): 0.3978 % / 1.0764 %
||T1||/||T2|| : 8.1752
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 | | 0.973622 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.036886 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.044059 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.049853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3335 %
Double Excitation Contribution (+/-): 1.0480 % / 98.6185 %
||T1||/||T2|| : 0.0578
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 | | 0.022911 |
| 1 7 | 2 1 | 121 | | -0.030028 |
| 1 7 | 3 1 | 122 | | -0.029343 |
| 4 6 | 1 1 | 112 | | 0.029343 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.543091 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.757856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.011549
Printed all double excitations greater than 0.199666
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= 0.534335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374743 10.197276
2 0.533649 14.521332
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= 0.533649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374741 10.197211
2 0.533646 14.521256
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.264200338181155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8084 %
Double Excitation Contribution (+/-): 0.3194 % / 0.8722 %
||T1||/||T2|| : 9.1061
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 | | 0.974665 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.030416 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037956 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.043501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5933 %
Double Excitation Contribution (+/-): 0.3776 % / 1.0291 %
||T1||/||T2|| : 8.3717
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 | | 0.973901 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.035331 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.042472 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.048277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023721
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374499 10.190648
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374499 10.190628
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.423348010820689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8240 %
Double Excitation Contribution (+/-): 0.3151 % / 0.8609 %
||T1||/||T2|| : 9.1669
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 | | 0.974740 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.029939 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037472 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.043005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021689
*******************************************************************************
--------------------------
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= 1.194554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199070269 11.4262514410
2 0.4252665413 11.5720912474
3 0.8915595127 24.2605684449
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.377939668248587
@@ 8 2 -197.372580153816330
@@ 8 3 -196.906287182477342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6856 %
Double Excitation Contribution : 4.3144 %
||T1||/||T2|| : 4.7094
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 | | 0.689982 |
| 3 6 | 1 1 | 71 | | 0.689982 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.073185 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.064553 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.064553 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.073185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195638
Printed all double excitations greater than 0.041542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8399 %
Double Excitation Contribution : 4.1601 %
||T1||/||T2|| : 4.7998
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 | | 0.690447 |
| 3 6 | 1 1 | 71 | | -0.690447 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.073467 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.062163 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.062163 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.073467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195796
Printed all double excitations greater than 0.040793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0116 %
Double Excitation Contribution : 99.9884 %
||T1||/||T2|| : 0.0108
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 | | -0.005435 |
| 2 7 | 2 1 | 87 | | -0.002389 |
| 2 7 | 3 1 | 88 | | -0.004211 |
| 3 6 | 1 1 | 71 | | -0.005435 |
| 3 6 | 2 1 | 72 | | -0.002389 |
| 3 6 | 3 1 | 73 | | -0.004211 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.621908 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.289493 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.621904 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.289493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.002152
Printed all double excitations greater than 0.199988
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.891560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419111 11.404598
2 0.424443 11.549678
3 0.921035 25.062649
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.921035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419180 11.406460
2 0.424514 11.551605
3 0.918487 24.993314
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.918487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419172 11.406262
2 0.424506 11.551397
3 0.918710 24.999374
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.918710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419173 11.406279
2 0.424507 11.551415
3 0.918691 24.998844
Converged root to diff. 0.000019 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.879156036237532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8374 %
Double Excitation Contribution : 4.1626 %
||T1||/||T2|| : 4.7983
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 | | 0.690530 |
| 3 6 | 1 1 | 71 | | 0.690530 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.070999 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.062362 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.062362 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.070999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9889 %
Double Excitation Contribution : 4.0111 %
||T1||/||T2|| : 4.8919
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 | | 0.690985 |
| 3 6 | 1 1 | 71 | | -0.690985 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.071266 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.059948 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.059948 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.071266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0099 %
Double Excitation Contribution : 99.9901 %
||T1||/||T2|| : 0.0100
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 | | -0.004496 |
| 2 7 | 2 1 | 87 | | -0.002518 |
| 2 7 | 3 1 | 88 | | -0.004239 |
| 3 6 | 1 1 | 71 | | -0.004496 |
| 3 6 | 2 1 | 72 | | -0.002518 |
| 3 6 | 3 1 | 73 | | -0.004239 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.620048 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.290400 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.620041 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.290399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199990
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= 0.424507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418257 11.381348
2 0.423556 11.525554
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= 0.423556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418255 11.381296
2 0.423554 11.525499
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.374292398399291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0309 %
Double Excitation Contribution : 3.9691 %
||T1||/||T2|| : 4.9188
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 | | 0.691230 |
| 3 6 | 1 1 | 71 | | 0.691230 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.068201 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.059574 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.059574 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.068201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195991
Printed all double excitations greater than 0.039845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1788 %
Double Excitation Contribution : 3.8212 %
||T1||/||T2|| : 5.0169
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 | | 0.691672 |
| 3 6 | 1 1 | 71 | | -0.691672 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.068436 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.057149 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.057149 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.068436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039096
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418244 11.381004
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.379602490624791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0309 %
Double Excitation Contribution : 3.9691 %
||T1||/||T2|| : 4.9188
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 | | 0.691230 |
| 3 6 | 1 1 | 71 | | 0.691230 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.068201 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.059574 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.059574 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.068201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195991
Printed all double excitations greater than 0.039845
*******************************************************************************
--------------------------
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= 1.147328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4116509152 11.2015912139
2 0.4268264586 11.6145387566
3 0.8276303217 22.5209666674
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.386195779932137
@@ 8 2 -197.371020236507718
@@ 8 3 -196.970216373438177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6909 %
Double Excitation Contribution (+/-): 0.3250 % / 0.9841 %
||T1||/||T2|| : 8.6828
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 | | 0.700045 |
| 3 6 | 1 1 | 71 | | 0.700045 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.023741 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.035056 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.023741 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.031668 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.031668 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.035056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6053 %
Double Excitation Contribution (+/-): 0.3487 % / 1.0460 %
||T1||/||T2|| : 8.4083
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 | | 0.700397 |
| 3 6 | 1 1 | 71 | | -0.700397 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.024054 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.035154 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.024054 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.032887 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.032887 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.035154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0299 %
Double Excitation Contribution (+/-): 98.6245 % / 1.3456 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.011896 |
| 3 6 | 1 1 | 71 | | -0.011896 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.967402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.003459
Printed all double excitations greater than 0.199970
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410749 11.177056
2 0.425999 11.592029
3 0.860942 23.427435
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.860942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410834 11.179353
2 0.426075 11.594077
3 0.857880 23.344101
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410819 11.178952
2 0.426060 11.593676
3 0.858165 23.351856
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410820 11.178989
2 0.426061 11.593713
3 0.858138 23.351135
Converged root to diff. 0.000026 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.939708243659567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7409 %
Double Excitation Contribution (+/-): 0.3120 % / 0.9471 %
||T1||/||T2|| : 8.8556
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 | | 0.700223 |
| 3 6 | 1 1 | 71 | | 0.700223 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.022687 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.033963 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.022687 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.030553 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.030553 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.033963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6595 %
Double Excitation Contribution (+/-): 0.3344 % / 1.0061 %
||T1||/||T2|| : 8.5790
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 | | 0.700590 |
| 3 6 | 1 1 | 71 | | -0.700590 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.034031 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031756 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.031756 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.034031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0223 %
Double Excitation Contribution (+/-): 98.4518 % / 1.5259 %
||T1||/||T2|| : 0.0149
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 | | 0.010157 |
| 3 6 | 1 1 | 71 | | -0.010157 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.964399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.002984
Printed all double excitations greater than 0.199978
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= 0.426061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409936 11.154937
2 0.425248 11.571584
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= 0.425248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409934 11.154858
2 0.425250 11.571642
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.372596652172859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7951 %
Double Excitation Contribution (+/-): 0.2981 % / 0.9068 %
||T1||/||T2|| : 9.0550
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 | | 0.700418 |
| 3 6 | 1 1 | 71 | | 0.700418 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032763 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029340 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.029340 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7183 %
Double Excitation Contribution (+/-): 0.3192 % / 0.9625 %
||T1||/||T2|| : 8.7760
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 | | 0.700801 |
| 3 6 | 1 1 | 71 | | -0.700801 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.032797 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.030513 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.030513 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022643
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409914 11.154336
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.387932383579340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7966 %
Double Excitation Contribution (+/-): 0.2977 % / 0.9057 %
||T1||/||T2|| : 9.0609
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 | | 0.700424 |
| 3 6 | 1 1 | 71 | | 0.700424 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032733 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029309 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.029309 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021940
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.1734811764
Total MP2 energy: -197.7829502159
Total CC2 energy: -197.7850002686
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6664313 | 18.13452 | 146264.757 | 97.59 |
| ^1Ag | 2 | 0.7521395 | 20.46676 | 165075.530 | 96.47 |
| ^1Ag | 3 | 1.1353113 | 30.89339 | 249172.036 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6296261 | 17.13300 | 138186.947 | 99.21 |
| ^3Ag | 2 | 0.6501624 | 17.69182 | 142694.155 | 99.10 |
| ^3Ag | 3 | 1.0661355 | 29.01102 | 233989.696 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3814017 | 10.37847 | 83707.999 | 96.21 |
| ^1B3u | 2 | 0.9948411 | 27.07100 | 218342.374 | 96.45 |
| ^1B3u | 3 | 1.1318470 | 30.79912 | 248411.693 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3694255 | 10.05258 | 81079.535 | 98.74 |
| ^3B3u | 2 | 0.9726909 | 26.46826 | 213480.968 | 98.90 |
| ^3B3u | 3 | 1.1220140 | 30.53155 | 246253.613 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3814017 | 10.37847 | 83707.999 | 96.21 |
| ^1B2u | 2 | 0.9948411 | 27.07100 | 218342.374 | 96.45 |
| ^1B2u | 3 | 1.1318470 | 30.79912 | 248411.693 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3694255 | 10.05258 | 81079.535 | 98.74 |
| ^3B2u | 2 | 0.9726909 | 26.46826 | 213480.968 | 98.90 |
| ^3B2u | 3 | 1.1220140 | 30.53155 | 246253.613 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6650244 | 18.09624 | 145955.992 | 97.15 |
| ^1B1g | 2 | 0.6664312 | 18.13451 | 146264.737 | 96.87 |
| ^1B1g | 3 | 1.3088695 | 35.61615 | 287263.655 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6501626 | 17.69182 | 142694.199 | 99.10 |
| ^3B1g | 2 | 0.6650306 | 18.09640 | 145957.344 | 99.00 |
| ^3B1g | 3 | 1.3017375 | 35.42208 | 285698.356 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4118698 | 11.20755 | 90394.982 | 96.89 |
| ^1B1u | 2 | 0.4316276 | 11.74518 | 94731.310 | 96.58 |
| ^1B1u | 3 | 1.0844682 | 29.50988 | 238013.255 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3847872 | 10.47059 | 84451.025 | 99.06 |
| ^3B1u | 2 | 0.4030741 | 10.96820 | 88464.534 | 98.98 |
| ^3B1u | 3 | 1.0574648 | 28.77508 | 232086.705 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3849628 | 10.47537 | 84489.563 | 96.95 |
| ^1B2g | 2 | 0.5284059 | 14.37866 | 115971.699 | 96.54 |
| ^1B2g | 3 | 1.0927761 | 29.73595 | 239836.620 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3689801 | 10.04046 | 80981.766 | 99.02 |
| ^3B2g | 2 | 0.5256181 | 14.30280 | 115359.837 | 98.83 |
| ^3B2g | 3 | 1.0732262 | 29.20397 | 235545.916 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3849629 | 10.47537 | 84489.581 | 96.95 |
| ^1B3g | 2 | 0.5284061 | 14.37866 | 115971.738 | 96.54 |
| ^1B3g | 3 | 1.0927761 | 29.73595 | 239836.622 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3689799 | 10.04045 | 80981.719 | 99.02 |
| ^3B3g | 2 | 0.5256177 | 14.30279 | 115359.757 | 98.83 |
| ^3B3g | 3 | 1.0732262 | 29.20397 | 235545.925 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4118702 | 11.20756 | 90395.056 | 96.89 |
| ^1Au | 2 | 0.4167949 | 11.34157 | 91475.907 | 96.98 |
| ^1Au | 3 | 1.5260395 | 41.52565 | 334926.963 | 0.30 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4030741 | 10.96820 | 88464.534 | 98.98 |
| ^3Au | 2 | 0.4182526 | 11.38123 | 91795.824 | 98.92 |
| ^3Au | 3 | 1.5264770 | 41.53755 | 335022.980 | 0.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.1185689918
2 ^1Ag -197.0328608060
3 ^1Ag -196.6496889264
1 ^3Ag -197.1553742033
2 ^3Ag -197.1348378537
3 ^3Ag -196.7188647574
1 ^1B3u -197.4035985592
2 ^1B3u -196.7901592044
3 ^1B3u -196.6531533054
1 ^3B3u -197.4155747226
2 ^3B3u -196.8123093991
3 ^3B3u -196.6629862403
1 ^1B2u -197.4035985592
2 ^1B2u -196.7901592044
3 ^1B2u -196.6531533054
1 ^3B2u -197.4155747226
2 ^3B2u -196.8123093991
3 ^3B2u -196.6629862403
1 ^1B1g -197.1199758292
2 ^1B1g -197.1185690851
3 ^1B1g -196.4761307391
1 ^3B1g -197.1348376530
2 ^3B1g -197.1199696706
3 ^3B1g -196.4832627640
1 ^1B1u -197.3731304204
2 ^1B1u -197.3533726592
3 ^1B1u -196.7005320734
1 ^3B1u -197.4002130849
2 ^3B1u -197.3819261906
3 ^3B1u -196.7275354223
1 ^1B2g -197.4000374911
2 ^1B2g -197.2565943252
3 ^1B2g -196.6922242101
1 ^3B2g -197.4160201898
2 ^3B2g -197.2593821723
3 ^3B2g -196.7117740982
1 ^1B3g -197.4000374069
2 ^1B3g -197.2565941464
3 ^1B3g -196.6922242030
1 ^3B3g -197.4160204055
2 ^3B3g -197.2593825381
3 ^3B3g -196.7117740557
1 ^1Au -197.3731300859
2 ^1Au -197.3682053658
3 ^1Au -196.2589607244
1 ^3Au -197.3819261906
2 ^3Au -197.3667477158
3 ^3Au -196.2585232414
Total SCF energy: -197.1734811764
Total RSTAR energy: -197.7850002686
Total CCSD energy: -197.7854414025
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6692259 | 18.21056 | 146878.097 | 97.54 |
| ^1Ag | 2 | 0.7675513 | 20.88613 | 168458.036 | 97.01 |
| ^1Ag | 3 | 1.1261192 | 30.64326 | 247154.585 | 39.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6314316 | 17.18213 | 138583.225 | 99.29 |
| ^3Ag | 2 | 0.6528316 | 17.76445 | 143279.969 | 99.17 |
| ^3Ag | 3 | 1.0700381 | 29.11722 | 234846.218 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3924075 | 10.67795 | 86123.483 | 96.67 |
| ^1B3u | 2 | 1.0013070 | 27.24695 | 219761.481 | 96.24 |
| ^1B3u | 3 | 1.1377194 | 30.95892 | 249700.551 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3793564 | 10.32281 | 83259.111 | 98.97 |
| ^3B3u | 2 | 0.9786585 | 26.63065 | 214790.713 | 98.99 |
| ^3B3u | 3 | 1.1137713 | 30.30726 | 244444.551 | 5.57 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3924075 | 10.67795 | 86123.483 | 96.67 |
| ^1B2u | 2 | 1.0013070 | 27.24695 | 219761.481 | 96.24 |
| ^1B2u | 3 | 1.1377194 | 30.95892 | 249700.551 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3793564 | 10.32281 | 83259.111 | 98.97 |
| ^3B2u | 2 | 0.9786585 | 26.63065 | 214790.713 | 98.99 |
| ^3B2u | 3 | 1.1137713 | 30.30726 | 244444.551 | 5.57 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6681068 | 18.18011 | 146632.491 | 97.14 |
| ^1B1g | 2 | 0.6692263 | 18.21057 | 146878.198 | 96.80 |
| ^1B1g | 3 | 1.1148324 | 30.33613 | 244677.422 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6528325 | 17.76448 | 143280.164 | 99.17 |
| ^3B1g | 2 | 0.6678240 | 18.17241 | 146570.420 | 99.06 |
| ^3B1g | 3 | 1.2051498 | 32.79379 | 264499.810 | 0.84 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4170158 | 11.34758 | 91524.392 | 96.97 |
| ^1B1u | 2 | 0.4385742 | 11.93421 | 96255.909 | 96.77 |
| ^1B1u | 3 | 1.0968808 | 29.84764 | 240737.501 | 94.33 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3886175 | 10.57482 | 85291.680 | 99.16 |
| ^3B1u | 2 | 0.4079612 | 11.10119 | 89537.125 | 99.09 |
| ^3B1u | 3 | 1.0664640 | 29.01996 | 234061.802 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3897416 | 10.60541 | 85538.404 | 97.00 |
| ^1B2g | 2 | 0.5356754 | 14.57647 | 117567.161 | 96.77 |
| ^1B2g | 3 | 1.0892847 | 29.64094 | 239070.356 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3731757 | 10.15463 | 81902.588 | 99.10 |
| ^3B2g | 2 | 0.5323135 | 14.48499 | 116829.301 | 98.99 |
| ^3B2g | 3 | 1.0706952 | 29.13510 | 234990.440 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3897416 | 10.60541 | 85538.404 | 97.00 |
| ^1B3g | 2 | 0.5356754 | 14.57647 | 117567.161 | 96.77 |
| ^1B3g | 3 | 1.0892847 | 29.64094 | 239070.356 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3731757 | 10.15463 | 81902.588 | 99.10 |
| ^3B3g | 2 | 0.5323135 | 14.48499 | 116829.300 | 98.99 |
| ^3B3g | 3 | 1.0706952 | 29.13510 | 234990.440 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4170160 | 11.34758 | 91524.440 | 96.97 |
| ^1Au | 2 | 0.4221533 | 11.48738 | 92651.946 | 97.10 |
| ^1Au | 3 | 1.1945539 | 32.50547 | 262174.285 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4079612 | 11.10119 | 89537.125 | 99.09 |
| ^3Au | 2 | 0.4237203 | 11.53002 | 92995.861 | 99.04 |
| ^3Au | 3 | 1.1473283 | 31.22039 | 251809.458 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.1162155469
2 ^1Ag -197.0178901067
3 ^1Ag -196.6593222427
1 ^3Ag -197.1540097643
2 ^3Ag -197.1326098249
3 ^3Ag -196.7154032885
1 ^1B3u -197.3930339358
2 ^1B3u -196.7841344122
3 ^1B3u -196.6477219674
1 ^3B3u -197.4060849775
2 ^3B3u -196.8067828971
3 ^3B3u -196.6716700653
1 ^1B2u -197.3930339358
2 ^1B2u -196.7841344122
3 ^1B2u -196.6477219674
1 ^3B2u -197.4060849775
2 ^3B2u -196.8067828971
3 ^3B2u -196.6716700653
1 ^1B1g -197.1173346070
2 ^1B1g -197.1162150844
3 ^1B1g -196.6706090307
1 ^3B1g -197.1326089331
2 ^3B1g -197.1176174240
3 ^3B1g -196.5802915827
1 ^1B1u -197.3684255867
2 ^1B1u -197.3468672063
3 ^1B1u -196.6885606301
1 ^3B1u -197.3968239115
2 ^3B1u -197.3774802407
3 ^3B1u -196.7189773530
1 ^1B2g -197.3956997533
2 ^1B2g -197.2497659976
3 ^1B2g -196.6961566995
1 ^3B2g -197.4122657516
2 ^3B2g -197.2531279359
3 ^3B2g -196.7147461680
1 ^1B3g -197.3956997532
2 ^1B3g -197.2497659976
3 ^1B3g -196.6961566994
1 ^3B3g -197.4122657511
2 ^3B3g -197.2531279372
3 ^3B3g -196.7147461684
1 ^1Au -197.3684253682
2 ^1Au -197.3632880701
3 ^1Au -196.5908874530
1 ^3Au -197.3774802407
2 ^3Au -197.3617210765
3 ^3Au -196.6381130792
Total SCF energy: -197.1734811764
Total RSTAR energy: -197.7854414025
Total CC3 energy: -197.7978466951
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6699705 | 18.23083 | 147041.531 | 96.89 |
| ^1Ag | 2 | 0.7661589 | 20.84824 | 168152.431 | 95.73 |
| ^1Ag | 3 | 0.8684067 | 23.63055 | 190593.242 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6343091 | 17.26043 | 139214.747 | 99.09 |
| ^3Ag | 2 | 0.6547084 | 17.81552 | 143691.890 | 98.92 |
| ^3Ag | 3 | 0.9376454 | 25.51463 | 205789.369 | 1.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3931216 | 10.69738 | 86280.215 | 95.42 |
| ^1B3u | 2 | 0.8782697 | 23.89893 | 192757.921 | 0.17 |
| ^1B3u | 3 | 0.9878019 | 26.87946 | 216797.466 | 50.90 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3809407 | 10.36592 | 83606.820 | 98.56 |
| ^3B3u | 2 | 0.8605413 | 23.41652 | 188866.989 | 0.08 |
| ^3B3u | 3 | 0.8954711 | 24.36701 | 196533.196 | 2.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3931216 | 10.69738 | 86280.215 | 95.42 |
| ^1B2u | 2 | 0.8782697 | 23.89893 | 192757.921 | 0.17 |
| ^1B2u | 3 | 0.9878019 | 26.87946 | 216797.466 | 50.90 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3809407 | 10.36592 | 83606.820 | 98.56 |
| ^3B2u | 2 | 0.8605413 | 23.41652 | 188866.989 | 0.08 |
| ^3B2u | 3 | 0.8954711 | 24.36701 | 196533.196 | 2.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6693920 | 18.21508 | 146914.558 | 96.24 |
| ^1B1g | 2 | 0.6699691 | 18.23079 | 147041.219 | 95.82 |
| ^1B1g | 3 | 0.8684125 | 23.63071 | 190594.513 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6547082 | 17.81552 | 143691.843 | 98.92 |
| ^3B1g | 2 | 0.6690792 | 18.20657 | 146845.909 | 98.77 |
| ^3B1g | 3 | 0.8223358 | 22.37690 | 180481.848 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4182468 | 11.38107 | 91794.563 | 96.03 |
| ^1B1u | 2 | 0.4392439 | 11.95243 | 96402.889 | 95.68 |
| ^1B1u | 3 | 0.9562003 | 26.01953 | 209861.714 | 1.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3911638 | 10.64411 | 85850.525 | 98.89 |
| ^3B1u | 2 | 0.4099104 | 11.15423 | 89964.941 | 98.80 |
| ^3B1u | 3 | 0.9304266 | 25.31820 | 204205.030 | 2.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3902573 | 10.61944 | 85651.572 | 96.10 |
| ^1B2g | 2 | 0.5363135 | 14.59383 | 117707.205 | 95.60 |
| ^1B2g | 3 | 0.9563885 | 26.02466 | 209903.016 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3744987 | 10.19063 | 82192.960 | 98.82 |
| ^3B2g | 2 | 0.5336464 | 14.52126 | 117121.836 | 98.59 |
| ^3B2g | 3 | 0.9088430 | 24.73088 | 199467.980 | 0.33 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3902573 | 10.61944 | 85651.572 | 96.10 |
| ^1B3g | 2 | 0.5363135 | 14.59383 | 117707.205 | 95.60 |
| ^1B3g | 3 | 0.9563885 | 26.02466 | 209903.014 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3744987 | 10.19063 | 82192.960 | 98.82 |
| ^3B3g | 2 | 0.5336464 | 14.52126 | 117121.836 | 98.59 |
| ^3B3g | 3 | 0.9088430 | 24.73088 | 199467.981 | 0.33 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4182442 | 11.38100 | 91793.992 | 96.03 |
| ^1Au | 2 | 0.4235543 | 11.52550 | 92959.422 | 96.18 |
| ^1Au | 3 | 0.9186907 | 24.99884 | 201629.292 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4099143 | 11.15434 | 89965.792 | 98.80 |
| ^3Au | 2 | 0.4252500 | 11.57164 | 93331.596 | 98.72 |
| ^3Au | 3 | 0.8581385 | 23.35114 | 188339.619 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.1278761760
2 ^1Ag -197.0316878373
3 ^1Ag -196.9294399811
1 ^3Ag -197.1635376306
2 ^3Ag -197.1431382645
3 ^3Ag -196.8602013292
1 ^1B3u -197.4047251049
2 ^1B3u -196.9195769755
3 ^1B3u -196.8100447487
1 ^3B3u -197.4169059909
2 ^3B3u -196.9373053656
3 ^3B3u -196.9023755576
1 ^1B2u -197.4047251049
2 ^1B2u -196.9195769755
3 ^1B2u -196.8100447487
1 ^3B2u -197.4169059909
2 ^3B2u -196.9373053656
3 ^3B2u -196.9023755576
1 ^1B1g -197.1284547114
2 ^1B1g -197.1278776006
3 ^1B1g -196.9294341878
1 ^3B1g -197.1431384814
2 ^3B1g -197.1287674954
3 ^3B1g -196.9755108816
1 ^1B1u -197.3795998891
2 ^1B1u -197.3586028074
3 ^1B1u -196.8416463585
1 ^3B1u -197.4066829177
2 ^3B1u -197.3879362580
3 ^3B1u -196.8674201090
1 ^1B2g -197.4075894162
2 ^1B2g -197.2615332027
3 ^1B2g -196.8414581739
1 ^3B2g -197.4233480108
2 ^3B2g -197.2642003382
3 ^3B2g -196.8890036956
1 ^1B3g -197.4075894162
2 ^1B3g -197.2615332027
3 ^1B3g -196.8414581824
1 ^3B3g -197.4233480108
2 ^3B3g -197.2642003382
3 ^3B3g -196.8890036947
1 ^1Au -197.3796024906
2 ^1Au -197.3742923984
3 ^1Au -196.8791560362
1 ^3Au -197.3879323836
2 ^3Au -197.3725966522
3 ^3Au -196.9397082437
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 248922.201 62449.664
Date and time (Linux) : Thu Jan 23 13:21:24 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 69 hours 8 minutes 46 seconds
Total wall time used in DALTON: 17 hours 20 minutes 51 seconds
Date and time (Linux) : Thu Jan 23 13:21:24 2020
Host name : nazare073.cluster
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